Chem
J-GLOBAL ID：200907083928551850   Nikkaji number：J1.129.586J

Neoorthosiphol B

ネオオルトシホール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： C38H44O12
Molecular formula furigana： C38-H44-O12
Molecular weight： 692.758
InChI： InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24?,25-,26+,27-,28+,29+,30+,31-,36-,37+,38-/m0/s1
InChI key： HTQXQVMIWWLNLG-ZTIVOSPZSA-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](OC(=O)c3ccccc3)C(C=C)[C@@](C)(O)C(=O)[C@]12O
Systematic name  (3)：
  • (13R)-1α,11α-ビス(ベンゾイルオキシ)-2α,8,13-トリヒドロキシ-3α,7α-ジアセトキシ-12-ビニル-13-デエチルピマラン-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)-6-エテニル-3,7,8a-トリヒドロキシ-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)-6-ethenyl-3,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate
Other name (3)：
  • (13R)-1α,11α-Bis(benzoyloxy)-2α,8,13-trihydroxy-3α,7α-diacetoxy-12-vinyl-13-deethylpimarane-14-one
  • ネオオルトシホールB
  • Neoorthosiphol B
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