Chem
J-GLOBAL ID:200907048498648730   Nikkaji number:J484.582J

Onchitriol I-A

オンキトリオールI-A
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: C36H52O9
Molecular formula furigana: C36-H52-O9
Molecular weight: 628.803
InChI: InChI=1S/C36H52O9/c1-14-28(39)19(5)34-23(9)31(41)21(7)32(45-34)17(3)16-18(4)33(42-26(12)37)24(10)36(43-27(13)38)25(11)35-22(8)30(40)20(6)29(15-2)44-35/h16-17,19,24-25,28,33,36,39H,14-15H2,1-13H3/b18-16+/t17-,19-,24-,25-,28-,33-,36+/m0/s1
InChI key: AVVQUXMPMAVZQC-UOXNRVPESA-N
SMILES: CC[C@H](O)[C@H](C)c1oc([C@@H](C)/C=C(\C)/[C@H](OC(=O)C)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)c2oc(CC)c(C)c(=O)c2C)c(C)c(=O)c1C
Systematic name  (3):
  • 3,5-ジメチル-2-エチル-6-[(1R,2R,3R,4R,5E,7S)-7-[3,5-ジメチル-6-[(1S,2S)-2-ヒドロキシ-1-メチルブチル]-4-オキソ-4H-ピラン-2-イル]-1,3,5,7-テトラメチル-2,4-ビス(アセトキシ)-5-ヘプテニル]-4H-ピラン-4-オン
  • (2R,3R,4R,5R,6E,8S)-5-(アセチルオキシ)-2-(6-エチル-3,5-ジメチル-4-オキソ-4H-ピラン-2-イル)-8-{6-[(2S,3S)-3-ヒドロキシペンタン-2-イル]-3,5-ジメチル-4-オキソ-4H-ピラン-2-イル}-4,6-ジメチルノナ-6-エン-3-イル アセタート
  • (2R,3R,4R,5R,6E,8S)-5-(acetyloxy)-2-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-8-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethylnon-6-en-3-yl acetate
Other name (3):
  • オンキトリオールI-A
  • Onchitriol I-A
  • 3,5-Dimethyl-2-ethyl-6-[(1R,2R,3R,4R,5E,7S)-7-[3,5-dimethyl-6-[(1S,2S)-2-hydroxy-1-methylbutyl]-4-oxo-4H-pyran-2-yl]-1,3,5,7-tetramethyl-2,4-bis(acetoxy)-5-heptenyl]-4H-pyran-4-one
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