Chem
J-GLOBAL ID：200907019873416567
Nikkaji number：J855.846I
5α-Androstane-3β,17β-diol 3,17-bis[5-[(2-hydroxysulfonylethyl)amino]-5-oxopentanoate]
5α-アンドロスタン-3β,17β-ジオール3,17-ビス[5-[(2-ヒドロキシスルホニルエチル)アミノ]-5-オキソペンタノアート]
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C33H54N2O12S2
Molecular formula furigana： C33-H54-N2-O12-S2
Molecular weight： 734.920
InChI：
InChI=1S/C33H54N2O12S2/c1-32-15-13-23(46-30(38)7-3-5-28(36)34-17-19-48(40,41)42)21-22(32)9-10-24-25-11-12-27(33(25,2)16-14-26(24)32)47-31(39)8-4-6-29(37)35-18-20-49(43,44)45/h22-27H,3-21H2,1-2H3,(H,34,36)(H,35,37)(H,40,41,42)(H,43,44,45)/t22-,23-,24-,25-,26-,27-,32-,33-/m0/s1
InChI key：
FQXFQNWSYWZGNZ-ZCSVUYOESA-N
SMILES：
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)CCCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2OC(=O)CCCC(=O)NCCS(=O)(=O)O
Systematic name (3)：
- 5α-アンドロスタン-3β,17β-ジオール3,17-ビス[5-[(2-ヒドロキシスルホニルエチル)アミノ]-5-オキソペンタノアート]
- 2-(5-{[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-ジメチル-7-({4-[(2-スルホエチル)カルバモイル]ブタノイル}オキシ)-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]オキシ}-5-オキソペンタンアミド)エタン-1-スルホン酸
- 2-(5-{[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-7-({4-[(2-sulfoethyl)carbamoyl]butanoyl}oxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy}-5-oxopentanamido)ethane-1-sulfonic acid
- 5α-Androstane-3β,17β-diol 3,17-bis[5-[(2-hydroxysulfonylethyl)amino]-5-oxopentanoate]
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