Chem
J-GLOBAL ID：201707018557224784   Nikkaji number：J3.552.262J

(7E,25S)-2-Methylene-25-(1-adamantyl)-9,10-seco-19,21,26,27-tetranorcholesta-5,7-diene-20(22),23-diyne-1α,3β,25-triol

(7E,25S)-2-メチレン-25-(1-アダマンチル)-9,10-セコ-19,21,26,27-テトラノルコレスタ-5,7-ジエン-20(22),23-ジイン-1α,3β,25-トリオール
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： C34H44O3
Molecular formula furigana： C34-H44-O3
Molecular weight： 500.723
InChI： InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25?,26?,28-,29-,30+,31+,32+,33+,34-/m0/s1
InChI key： BFGRTJZGAMDLML-CXZSEGHLSA-N
SMILES： C[C@]12CCC/C(=C\C=C/3\C[C@@H](O)C(=C)[C@H](O)C3)/[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)[C@@]12CC3C[C@@H](CC(C3)C1)C2
Systematic name  (3)：
  • (7E,25S)-2-メチレン-25-(1-アダマンチル)-9,10-セコ-19,21,26,27-テトラノルコレスタ-5,7-ジエン-20(22),23-ジイン-1α,3β,25-トリオール
  • (1R,3R)-5-{2-[(1S,3aS,4E,7aS)-1-[(5S)-5-(アダマンタン-1-イル)-5-ヒドロキシペンタ-1,3-ジイン-1-イル]-7a-メチル-オクタヒドロ-1H-インデン-4-イリデン]エチリデン}-2-メチリデンシクロヘキサン-1,3-ジオール
  • (1R,3R)-5-{2-[(1S,3aS,4E,7aS)-1-[(5S)-5-(adamantan-1-yl)-5-hydroxypenta-1,3-diyn-1-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol
Other name (1)：
  • (7E,25S)-2-Methylene-25-(1-adamantyl)-9,10-seco-19,21,26,27-tetranorcholesta-5,7-diene-20(22),23-diyne-1α,3β,25-triol
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