Chem
J-GLOBAL ID：200907006292310127
Nikkaji number：J1.106.588K
Orthosiphol H
オルトシホールH
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： C45H48O12
Molecular formula furigana： C45-H48-O12
Molecular weight： 780.867
InChI：
InChI=1S/C45H48O12/c1-8-43(6)25-31(55-38(48)28-18-12-9-13-19-28)35-44(7)32(24-33(53-26(2)46)45(35,52)41(43)51)42(4,5)36(54-27(3)47)34(56-39(49)29-20-14-10-15-21-29)37(44)57-40(50)30-22-16-11-17-23-30/h8-23,31-37,52H,1,24-25H2,2-7H3/t31-,32+,33-,34+,35-,36-,37+,43+,44+,45+/m1/s1
InChI key：
GMPGRXIBLWIEDS-VAQYDEIKSA-N
SMILES：
CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)C)[C@H](OC(=O)c3ccccc3)[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,2α,11α-トリス(ベンゾイルオキシ)-3α,7α-ジアセトキシ-8-ヒドロキシピマラ-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)-4,5-ビス(ベンゾイルオキシ)-7-エテニル-8a-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-3-イル ベンゾアート
- (2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,9-bis(acetyloxy)-4,5-bis(benzoyloxy)-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-3-yl benzoate
- (13R)-1α,2α,11α-Tris(benzoyloxy)-3α,7α-diacetoxy-8-hydroxypimara-15-ene-14-one
- オルトシホールH
- Orthosiphol H
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