(2R,8S,10R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 119543
• 分子式: C24H34O4
• 平均质量: 386.52436
• 单一同位素质量: 386.24570957
• SMILES: [C@@]12(C(=CC(=O)CC2)[C@H](C[C@@H]2C1CC[C@@]1([C@@](CCC21)(OC(=O)C)C(=O)C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19?,20?,22+,23-,24-/m0/s1
• InChIKey: PSGAAPLEWMOORI-OPTPRCPESA-N

名称和登记号

名称

• IUPAC标准名: (2R,8S,10R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (2R,8S,10R,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• 别名: (6S,8R,10R,13S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

登记号

• PubChem SID: 162107656
• PubChem CID: 16394580

理论计算性质

• Acid pKa: 17.821218
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.129324
• LogD (pH = 7.4): 4.129324
• Log P: 4.129324
• 摩尔折射率: 107.8054 cm^3
• 极化性: 42.687153 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true