Chem
J-GLOBAL ID：200907013909893520
Nikkaji number：J855.845K
5α-Androstane-3β,17β-diol bis[3-(4-tert-butylphenyl)-5-oxo-5-[2-(hydroxysulfonyl)ethylamino]valerate]
5α-アンドロスタン-3β,17β-ジオールビス[3-(4-tert-ブチルフェニル)-5-オキソ-5-[2-(ヒドロキシスルホニル)エチルアミノ]バレラート]
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： C53H78N2O12S2
Molecular formula furigana： C53-H78-N2-O12-S2
Molecular weight： 999.330
InChI：
InChI=1S/C53H78N2O12S2/c1-50(2,3)38-13-9-34(10-14-38)36(29-46(56)54-25-27-68(60,61)62)31-48(58)66-41-21-23-52(7)40(33-41)17-18-42-43-19-20-45(53(43,8)24-22-44(42)52)67-49(59)32-37(30-47(57)55-26-28-69(63,64)65)35-11-15-39(16-12-35)51(4,5)6/h9-16,36-37,40-45H,17-33H2,1-8H3,(H,54,56)(H,55,57)(H,60,61,62)(H,63,64,65)/t36?,37?,40-,41-,42-,43-,44-,45-,52-,53-/m0/s1
InChI key：
PJGRCYNVSJHGFW-PWLMHSIJSA-N
SMILES：
CC(C)(C)c1ccc(cc1)C(CC(=O)NCCS(=O)(=O)O)CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC(CC(=O)NCCS(=O)(=O)O)c1ccc(cc1)C(C)(C)C
Systematic name (5)：
- 5α-アンドロスタン-3β,17β-ジオール3,17-ビス[3-(4-tert-ブチルフェニル)-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]
- 5α-アンドロスタン-3β,17β-ジオールビス[3-(4-tert-ブチルフェニル)-5-オキソ-5-[2-(ヒドロキシスルホニル)エチルアミノ]バレラート]
- 5α-アンドロスタン-3β,17β-ジオールビス[3-(4-tert-ブチルフェニル)-5-オキソ-5-[[2-(ヒドロキシスルホニル)エチル]アミノ]ペンタノアート]
- 2-(5-{[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-{[3-(4-tert-ブチルフェニル)-4-[(2-スルホエチル)カルバモイル]ブタノイル]オキシ}-9a,11a-ジメチル-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}-3-(4-tert-ブチルフェニル)-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)-7-{[3-(4-tert-butylphenyl)-4-[(2-sulfoethyl)carbamoyl]butanoyl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy}-3-(4-tert-butylphenyl)-5-oxopentanamido)ethane-1-sulfonic acid
- 5α-Androstane-3β,17β-diol 3,17-bis[3-(4-tert-butylphenyl)-5-[(2-hydroxysulfonylethyl)amino]-5-oxopentanoate]
- 5α-Androstane-3β,17β-diol bis[3-(4-tert-butylphenyl)-5-oxo-5-[2-(hydroxysulfonyl)ethylamino]valerate]
- 5α-Androstane-3β,17β-diol bis[3-(4-tert-butylphenyl)-5-oxo-5-[[2-(hydroxysulfonyl)ethyl]amino]pentanoate]
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