Chem
J-GLOBAL ID:200907051453629418   Nikkaji number:J2.753.406F

1α,3β-Dihydroxy-23-acetoxyoleana-12-ene-29-oic acid methyl ester

1α,3β-ジヒドロキシ-23-アセトキシオレアナ-12-エン-29-酸メチル
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: C33H52O6
Molecular formula furigana: C33-H52-O6
Molecular weight: 544.773
InChI: InChI=1S/C33H52O6/c1-20(34)39-19-30(4)23-11-12-32(6)24(33(23,7)26(36)17-25(30)35)10-9-21-22-18-29(3,27(37)38-8)14-13-28(22,2)15-16-31(21,32)5/h9,22-26,35-36H,10-19H2,1-8H3/t22-,23-,24-,25-,26-,28+,29+,30-,31+,32+,33-/m0/s1
InChI key: AXZVVRJAQSRTQU-GCEMHPGOSA-N
SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)[C@@](C)(COC(=O)C)[C@@H]5CC[C@@]34C)[C@@H]2C1
Systematic name  (3):
  • 1α,3β-ジヒドロキシ-23-アセトキシオレアナ-12-エン-29-酸メチル
  • メチル (2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-[(アセチルオキシ)メチル]-10,12-ジヒドロキシ-2,4a,6a,6b,9,12a-ヘキサメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-2-カルボキシラート
  • methyl (2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-[(acetyloxy)methyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
Other name (1):
  • 1α,3β-Dihydroxy-23-acetoxyoleana-12-ene-29-oic acid methyl ester
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