Chem
J-GLOBAL ID：200907086898832440   Nikkaji number：J1.900.294B

3-[(2S)-4,4,7aα-Trimethyl-6α-hydroxy-2,4,5,6,7,7a-hexahydrobenzofuran-2α-yl]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2α-hydroxy-4β-acetoxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentenylidene]-2,5-dihydrofuran-2-one

3-[(2S)-4,4,7aα-トリメチル-6α-ヒドロキシ-2,4,5,6,7,7a-ヘキサヒドロベンゾフラン-2α-イル]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2α-ヒドロキシ-4β-アセトキシ-2,6,6-トリメチルシクロヘキシリデン]-2,9-ジメチル-2,4,6,8,10-ウンデカペンタエニリデン]-2,5-ジヒドロフラン-2-オン
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： C39H50O7
Molecular formula furigana： C39-H50-O7
Molecular weight： 630.822
InChI： InChI=1S/C39H50O7/c1-25(16-17-33-37(6,7)23-30(44-27(3)40)24-38(33,8)43)14-12-10-11-13-15-26(2)18-29-19-31(35(42)45-29)32-20-34-36(4,5)21-28(41)22-39(34,9)46-32/h10-16,18-20,28,30,32,41,43H,21-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,29-18-/t17?,28-,30-,32-,38+,39+/m0/s1
InChI key： KQQRQKINDGGYIE-SKFWEWSPSA-N
SMILES： CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(=C/C=C/C=C/C=C(\C)/C=C/2\OC(=O)C(=C2)[C@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)/C)[C@](C)(O)C1
Systematic name  (3)：
  • 3-[(2S)-4,4,7aα-トリメチル-6α-ヒドロキシ-2,4,5,6,7,7a-ヘキサヒドロベンゾフラン-2α-イル]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2α-ヒドロキシ-4β-アセトキシ-2,6,6-トリメチルシクロヘキシリデン]-2,9-ジメチル-2,4,6,8,10-ウンデカペンタエニリデン]-2,5-ジヒドロフラン-2-オン
  • (1S,3R)-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(2S,6S,7aR)-6-ヒドロキシ-4,4,7a-トリメチル-2,4,5,6,7,7a-ヘキサヒドロ-1-ベンゾフラン-2-イル]-5-オキソ-2,5-ジヒドロフラン-2-イリデン]-3,10-ジメチルウンデカ-1,3,5,7,9-ペンタエン-1-イリデン]-3-ヒドロキシ-3,5,5-トリメチルシクロヘキシル アセタート
  • (1S,3R)-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl acetate
Other name (1)：
  • 3-[(2S)-4,4,7aα-Trimethyl-6α-hydroxy-2,4,5,6,7,7a-hexahydrobenzofuran-2α-yl]-5-[(1Z,2E,4E,6E,8E)-11-[(2R)-2α-hydroxy-4β-acetoxy-2,6,6-trimethylcyclohexylidene]-2,9-dimethyl-2,4,6,8,10-undecapentenylidene]-2,5-dihydrofuran-2-one
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