CAS 63-05-8|CAS 1963-5-8|4-Androstenedione|4-androstenedione|(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione|4-ANDROSTENE-3-17-DIONE|Androstenedione|(8R...

基本信息

化学结构

分子式

C₁₉H₂₆O₂

分子量

286.40854

精确质量

286.19328007

电荷

0

InChI

InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

InChIKey

AEMFNILZOJDQLW-QAGGRKNESA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C

Isomeric Smiles

O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C

计算属性

JChem

LogD (pH = 7.4)

3.93

LogD (pH = 5.5)

3.93

Log P

3.93

可自由旋转的化学键

0

质子供体

0

质子受体

2

里宾斯基五规则

true

Acid pKa

18.52

极化表面积

34.14

极化性

33.22

摩尔折射率

83.61

LOG S

-4.55

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

4-Androstenedione4-ANDROSTENE-3-17-DIONE(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dioneAndrostenedione4-Androstene-3,17-dione4-雄烯-3,17-二酮雄烯二酮AndrostenedioneSKF 217017-KetotestosteroneFecundinΔ4-Androstene-3,17-dione4-Androstene-3,17-dioneNSC 95633,17-Dioxoandrost-4-ene4-ANDROSTENE-3-17-DIONEandrost-4-ene-3,17-dione4-Androstene-3,17-dioneDelta(4)-androsten-3,17-dioneAndrost-4-ene-3,17-dioneandrost-4-ene-3,17-dioneAndrostenedioneDelta(4)-androstene-3,17-dione

IUPAC传统名

4-androstenedione androstenedione

IUPAC标准名

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

名称和标识

数据登录号

PubChem CID

6128

Chemspider ID

5898

PubChem SID

16096478346508011248696818145630

CAS号

63-05-81963-5-8

CHEBI ID

16422CHEBI:13830CHEBI:20322CHEBI:16422CHEBI:40930CHEBI:11964CHEBI:2709