Chem
J-GLOBAL ID：200907093901960648
Nikkaji number：J1.695.511F
N-(3α,7α,12α-Trihydroxy-24-oxo-5β-cholane-24-yl)-L-phenylalanine sodium salt
N-(3α,7α,12α-トリヒドロキシ-24-オキソ-5β-コラン-24-イル)-L-フェニルアラニンナトリウム
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： C33H48NNaO6
Molecular formula furigana： C33-H48-N-NA-O6
Molecular weight： 577.738
InChI：
InChI=1S/C33H49NO6.Na/c1-19(9-12-29(38)34-26(31(39)40)15-20-7-5-4-6-8-20)23-10-11-24-30-25(18-28(37)33(23,24)3)32(2)14-13-22(35)16-21(32)17-27(30)36;/h4-8,19,21-28,30,35-37H,9-18H2,1-3H3,(H,34,38)(H,39,40);/q;+1/p-1/t19-,21+,22-,23-,24+,25+,26+,27-,28+,30+,32+,33-;/m1./s1
InChI key：
FGEKAMPMTCVCDO-BNSZHBILSA-M
SMILES：
C[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O[Na])[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-(3α,7α,12α-トリヒドロキシ-24-オキソ-5β-コラン-24-イル)-L-フェニルアラニンナトリウム
- ナトリウム (2S)-2-[(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]-3-フェニルプロパノアート
- sodium (2S)-2-[(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]-3-phenylpropanoate
- N-(3α,7α,12α-Trihydroxy-24-oxo-5β-cholane-24-yl)-L-phenylalanine sodium salt
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