Chem
J-GLOBAL ID：200907085412071501   Nikkaji number：J855.847G

3-(4-tert-Butylphenyl)-5-[(2-sulfoethyl)amino]-5-oxovaleric acid 1-(5α-cholestan-3β-yl) ester

3-(4-tert-ブチルフェニル)-5-[(2-スルホエチル)アミノ]-5-オキソ吉草酸1-(5α-コレスタン-3β-イル)
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： C44H71NO6S
Molecular formula furigana： C44-H71-N-O6-S
Molecular weight： 742.110
InChI： InChI=1S/C44H71NO6S/c1-29(2)10-9-11-30(3)37-18-19-38-36-17-16-34-28-35(20-22-43(34,7)39(36)21-23-44(37,38)8)51-41(47)27-32(26-40(46)45-24-25-52(48,49)50)31-12-14-33(15-13-31)42(4,5)6/h12-15,29-30,32,34-39H,9-11,16-28H2,1-8H3,(H,45,46)(H,48,49,50)/t30-,32?,34+,35+,36+,37-,38+,39+,43+,44-/m1/s1
InChI key： LOKQEIUHVQLNCH-URYBZSHFSA-N
SMILES： CC(C)CCC[C@@H](C)[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  (3)：
  • 3-(4-tert-ブチルフェニル)-5-[(2-スルホエチル)アミノ]-5-オキソ吉草酸1-(5α-コレスタン-3β-イル)
  • 2-(5-{[(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-7-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-{[(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3-(4-tert-butylphenyl)-5-oxopentanamido)ethane-1-sulfonic acid
Other name (1)：
  • 3-(4-tert-Butylphenyl)-5-[(2-sulfoethyl)amino]-5-oxovaleric acid 1-(5α-cholestan-3β-yl) ester
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