Chem
J-GLOBAL ID：200907036894785335   Nikkaji number：J1.537.857C

Cordianal B

コルジアナールB
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： C30H46O4
Molecular formula furigana： C30-H46-O4
Molecular weight： 470.694
InChI： InChI=1S/C30H46O4/c1-17-18(2)24(33)25(34)30(16-31)15-14-28(6)19(23(17)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h8,16-18,20-21,23-25,33-34H,9-15H2,1-7H3/t17-,18-,20-,21+,23-,24+,25+,27-,28+,29+,30-/m0/s1
InChI key： QWNKLERKRHRLQL-CPVLWHRASA-N
SMILES： C[C@H]1[C@H](C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)[C@H](O)[C@@H]1O
Systematic name  (3)：
  • 3-オキソ-21β,22β-ジヒドロキシウルサ-12-エン-28-アール
  • (1R,2S,3R,4S,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-3,4-ジヒドロキシ-1,2,6a,6b,9,9,12a-ヘプタメチル-10-オキソ-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-4a-カルバルデヒド
  • (1R,2S,3R,4S,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-3,4-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde
Other name (3)：
  • 3-Oxo-21β,22β-dihydroxyurs-12-ene-28-al
  • コルジアナールB
  • Cordianal B
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