Chem
J-GLOBAL ID：200907050676768170
Nikkaji number：J2.466.667K
Cholesta-5-ene-3β-carboxylic acid 4-dodecanoyloxy-5-oxo-1,3,6-cycloheptatriene-1-yl ester
コレスタ-5-エン-3β-カルボン酸4-ドデカノイルオキシ-5-オキソ-1,3,6-シクロヘプタトリエン-1-イル
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： C47H72O5
Molecular formula furigana： C47-H72-O5
Molecular weight： 717.088
InChI：
InChI=1S/C47H72O5/c1-7-8-9-10-11-12-13-14-15-19-44(49)52-43-27-22-37(21-26-42(43)48)51-45(50)35-28-30-46(5)36(32-35)20-23-38-40-25-24-39(34(4)18-16-17-33(2)3)47(40,6)31-29-41(38)46/h20-22,26-27,33-35,38-41H,7-19,23-25,28-32H2,1-6H3/t34-,35+,38+,39-,40+,41+,46+,47-/m1/s1
InChI key：
CCVKEEHVHAGVSQ-BMEWETEUSA-N
SMILES：
CCCCCCCCCCCC(=O)Oc1ccc(OC(=O)[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)ccc1=O
Systematic name (3)：
- コレスタ-5-エン-3β-カルボン酸4-ドデカノイルオキシ-5-オキソ-1,3,6-シクロヘプタトリエン-1-イル
- 4-(ドデカノイルオキシ)-5-オキソシクロヘプタ-1,3,6-トリエン-1-イル (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-カルボキシラート
- 4-(dodecanoyloxy)-5-oxocyclohepta-1,3,6-trien-1-yl (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7-carboxylate
- Cholesta-5-ene-3β-carboxylic acid 4-dodecanoyloxy-5-oxo-1,3,6-cycloheptatriene-1-yl ester
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