(1S,2R,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-(2H3)methyl(6,7,7,7-2H4)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-9-one

• ChemBase编号: 164724
• 分子式: C27H42O
• 平均质量: 382.62178
• 单一同位素质量: 382.32356596
• SMILES: C1C=CC2=CC(=O)[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CCC=C2)C)C
• InChI: InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21?,22+,23+,25+,26+,27-/m1/s1
• InChIKey: TTXJJFWWNDJDNR-QGBSCVEHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-(^2H₃)methyl(6,7,7,7-^2H₄)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-9-one
• IUPAC传统名: (1S,2R,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-(^2H₃)methyl(6,7,7,7-^2H₄)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-9-one
• 别名: Cholesta-3,5-diene-7-one-25,26,26,26,27,27,27-d7

登记号

• PubChem SID: 162258859
• PubChem CID: 57369269

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.5741806
• LogD (pH = 7.4): 7.5741806
• Log P: 7.5741806
• 摩尔折射率: 120.7076 cm^3
• 极化性: 47.192455 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false