Chem
J-GLOBAL ID：200907002759751534   Nikkaji number：J1.825.974E

3β-Sulfo-11-oxooleana-12-ene-30-oic acid 30-methyl ester

3β-スルホ-11-オキソオレアナ-12-エン-30-酸30-メチル
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： C31H48O6S
Molecular formula furigana： C31-H48-O6-S
Molecular weight： 548.780
InChI： InChI=1S/C31H48O6S/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)38(34,35)36)21(32)17-19-20-18-28(4,25(33)37-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24H,9-16,18H2,1-8H3,(H,34,35,36)/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
InChI key： VLMKCNKUXQFWFK-BDANYOJNSA-N
SMILES： COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)S(=O)(=O)O)[C@@H]2C1
Systematic name  (3)：
  • 3β-スルホ-11-オキソオレアナ-12-エン-30-酸30-メチル
  • (3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(メトキシカルボニル)-4,4,6a,6b,8a,11,14b-ヘプタメチル-14-オキソ-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-スルホン酸
  • (3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3-sulfonic acid
Other name (1)：
  • 3β-Sulfo-11-oxooleana-12-ene-30-oic acid 30-methyl ester
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