CAS 481-30-1|(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE|(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one|epitestosterone|17&a...

基本信息

化学结构

分子式

C₁₉H₂₈O₂

分子量

288.42442

精确质量

288.20893014

电荷

InChI

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

InChIKey

MUMGGOZAMZWBJJ-KZYORJDKSA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C

Isomeric Smiles

C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)O)C)C

计算属性

JChem

LogD (pH = 7.4)

3.37

LogD (pH = 5.5)

3.37

Log P

3.37

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

-0.88

极化表面积

37.30

极化性

33.96

摩尔折射率

84.43

LOG S

-4.36

数据来源

名称和标识

别名

(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE17α-Hydroxy-4-androsten-3-one, 4-Androsten-17α-ol-3-one, cis-Testosterone, IsotestosteroneEPITESTOSTERONE4-Androsten-17α-ol-3-oneIsotestosterone17α-Hydroxy-4-androsten-3-onecis-TestosteroneEpitestosterone(17α)-17-Ηydroxyandrost-4-en-3-oneNSC 264994-Androstene-17α-ol-3-one17α-cis-Testosterone17-epi-Testosterone17-Epitestosterone17α-Testosteroneepitestosteroneepitestosteroneepi-testosterone

IUPAC标准名

(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one (1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one (1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

IUPAC传统名

epitestosterone

名称和标识

数据登录号

CAS号

481-30-1

PubChem SID

2489434616096883399444239223442553

MDL号

MFCD00067129

PubChem CID

10204