HCID1027

Pregn-5-en-20-one, 3beta-hydroxy-

1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C21H32O2316.5 g/molCAS 145-13-1

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IDENTITY

结构与身份

标准SMILES: CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIKey: ORNBQBCIOKFOEO-UHFFFAOYSA-N
分子式: C21H32O2
平均分子量: 316.5 g/mol
单同位素质量: 316.24023026

COMPUTED

结构计算性质

已同步

XLogP: 4.2
极性表面积: 37.3 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 1
重原子: 23
形式电荷: 0
复杂度: 550

ALIASES

名称与别名

共 36 条

F3161-00351-{7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethan-1-one.DELTA.5-Pregnenolone5-Pregnen-3.beta.-ol-20-oneNSC-1616Pregn-5-en-20-one, 3-hydroxy-NSC-18158s1914Pregn-5-en-20-one, 3.beta.-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanonePregnenolone (racemic)Pregnenolone [M+H]+SCHEMBL9926759HMS5080P03SMSSF-00540753|A-Hydroxy-pregn-5-ene-20-oneLCA57454NSC181583|?-Hydroxy-pregn-5-ene-20-oneEBC-11071

REACTIONS

参与反应

4 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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