茄解定

茄解定 基本信息
CAS号 126-17-0 分子式 C27H43NO2
分子量 413.63600 精确质量 　413.32900
PSA 　41.49000 LogP 　5.61570
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等价的CAS号：

126-17-0,546-40-7,1415-77-6,14796-49-7,82444-05-1
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
126-17-0
3D弹球模型：
立即前往扯扯看
分子式：
C27H43NO2
分子量：
413.63600
中文名称：
茄解定
英文名称：
Solasodine
中文别名：
茄解定;
澳洲茄铵;
澳洲茄胺
英文别名：
Solasodine;
SOLASODINE
精确分子量/精确质量：
413.32900
极性分子表面积/PSA：
41.49000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
204-774-2
InChI：
InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s1

物化性质展开↓

密度：
1.12 g/cm3
熔点：
284 °C (dec.)(lit.)
沸点：
537.9ºC at 760 mmHg
闪点：
279.1ºC
水溶解性：
200 g/L (25 ºC)
折射率：
86 ° (C=4, H2O)
蒸汽压：
8.21E-14mmHg at 25°C

安全信息展开↓

安全说明：
S22-S24/25
RTECS号：
WF1300000
安全标志：
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 6785-55-3

    (22S,25R)-22,26-epiminocholest-5-ene-3β,16β-diol

  • →

    ~69%

  • 17094-86-9

    (25R)-22αN-spirosol-4-en-3-one

  • +

  • 126-17-0

    茄解定

  • 1000612-48-5

    1000612-48-5

  • →

    ~69%

  • 126-17-0

    茄解定

  • 129850-55-1

    (22S:25R)-N-Chlor-22,26-imino-cholest-5-en-3β,16β-diol

  • →

  • 129938-55-2

    Veralosidin

  • +

  • 126-17-0

    茄解定

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WF1300000
CHEMICAL NAME :
Solasod-5-en-3-beta-ol
CAS REGISTRY NUMBER :
126-17-0
BEILSTEIN REFERENCE NO. :
0094578
LAST UPDATED :
199612
DATA ITEMS CITED :
14
MOLECULAR FORMULA :
C27-H43-N-O2
MOLECULAR WEIGHT :
413.71
WISWESSER LINE NOTATION :
T F5 E5 B666 HXO OUTJ A1 E1 G1 RQ H-& BT6MXTJ E1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4978 mg/kg
TOXIC EFFECTS :
Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
396 mg/kg
TOXIC EFFECTS :
Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
27500 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 24,469,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
899 mg/kg
TOXIC EFFECTS :
Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
103 mg/kg
TOXIC EFFECTS :
Autonomic Nervous System - other (direct) parasympathomimetic Behavioral - changes in motor activity (specific assay) Kidney, Ureter, Bladder - urine volume increased
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 37,719,1974
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
1200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 17,327,1978 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4250 mg/kg/4W-I
TOXIC EFFECTS :
Brain and Coverings - other degenerative changes Kidney, Ureter, Bladder - interstitial nephritis Related to Chronic Data - death
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 37,719,1974
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3375 mg/kg/5W-I
TOXIC EFFECTS :
Liver - hepatitis (hepatocellular necrosis), zonal Liver - changes in liver weight Blood - changes in leukocyte (WBC) count
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 11,1095,1977
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
120 mg/kg/8D-I
TOXIC EFFECTS :
Related to Chronic Data - death
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 24,469,1961 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
120 mg/kg
SEX/DURATION :
female 6-9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,1187,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
300 mg/kg
SEX/DURATION :
male 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
IJANDP International Journal of Andrology. (Scriptor Publisher ApS, 15 Gasvaerksvej, DK-1656 Copenhagen V, Denmark) V.1- 1978- Volume(issue)/page/year: 5,295,1982
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
15 gm/kg
SEX/DURATION :
male 150 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
REFERENCE :
ANDRDQ Andrologia. (Grosse Verlag GmbH, Kurfuerstenstr. 112-113, D-1000 Berlin 30, Fed. Rep. Ger.) V.6- 1974- Volume(issue)/page/year: 21,542,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1500 mg/kg
SEX/DURATION :
female 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
BECTA6 Bulletin of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1966- Volume(issue)/page/year: 15,522,1976
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1184 mg/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - Central Nervous System
REFERENCE :
RCOCB8 Research Communications in Chemical Pathology and Pharmacology. (PJD Pub. Ltd., P.O. Box 966, Westbury, NY 11590) V.1- 1970- Volume(issue)/page/year: 13,723,1976

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：121.27

2、   摩尔体积（cm3/mol）：368.3

3、   等张比容（90.2K）：956.8

4、   表面张力（dyne/cm）：45.5

5、   极化率（10-24cm3）：48.07

计算化学数据

1、   疏水参数计算参考值（XlogP）：5.4

2、   氢键供体数量：2

3、   氢键受体数量：3

4、   可旋转化学键数量：0

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：41.5

7、   重原子数量：30

8、   表面电荷：0

9、   复杂度：749

10、同位素原子数量：0

11、确定原子立构中心数量：11

12、不确定原子立构中心数量：0

13、确定化学键立构中心数量：0

14、不确定化学键立构中心数量：0

15、共价键单元数量：1

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