Chem
J-GLOBAL ID：200907082136584070
Nikkaji number：J1.089.202C
Orthosiphol B
オルトシホールB
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： C38H44O11
Molecular formula furigana： C38-H44-O11
Molecular weight： 676.759
InChI：
InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
InChI key：
BXKNTIMTKVZYDP-OFUWLHILSA-N
SMILES：
CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)C)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@H]2[C@@H](C[C@](C)(C=C)C(=O)[C@]12O)OC(=O)c1ccccc1
Systematic name (3)：
- (13R)-1α,11α-ビス(ベンゾイルオキシ)-2α,8-ジヒドロキシ-3α,7α-ジアセトキシピマラ-15-エン-14-オン
- (2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,9-ビス(アセチルオキシ)-5-(ベンゾイルオキシ)-7-エテニル-3,8a-ジヒドロキシ-1,1,4a,7-テトラメチル-8-オキソ-テトラデカヒドロフェナントレン-4-イル ベンゾアート
- (2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,9-bis(acetyloxy)-5-(benzoyloxy)-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate
- (13R)-1α,11α-Bis(benzoyloxy)-2α,8-dihydroxy-3α,7α-diacetoxypimara-15-ene-14-one
- オルトシホールB
- Orthosiphol B
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