Chem
J-GLOBAL ID：200907082308203774   Nikkaji number：J725.177G

CHAPSO

CHAPSO
Substance type：
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
Molecular formula： C32H58N[N+]O7[O-]S
Molecular formula furigana： C32-H58-N2-O8-S
Molecular weight： 630.880
InChI： InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChI key： GUQQBLRVXOUDTN-XOHPMCGNSA-N
SMILES： C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name  (3)：
  • N,N-ジメチル-N-(2-ヒドロキシ-3-スルホナトプロピル)-3-[(3α,7α,12α-トリヒドロキシ-24-オキソ-5β-コラン-24-イル)アミノ]-1-プロパンアミニウム
  • 3-({3-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-トリヒドロキシ-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]ペンタンアミド]プロピル}ジメチルアザニウミル)-2-ヒドロキシプロパン-1-スルホナート
  • 3-({3-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]propyl}dimethylazaniumyl)-2-hydroxypropane-1-sulfonate
Other name (2)：
  • CHAPSO
  • N,N-Dimethyl-N-(2-hydroxy-3-sulfonatopropyl)-3-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]-1-propanaminium
CAS registry number： 82473-24-3
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