(2R,8S,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 119587
• 分子式: C22H30O5
• 平均质量: 374.4706
• 单一同位素质量: 374.20932406
• SMILES: [C@@]12(C(=CC(=O)C=C2)[C@H](CC2C1C(C[C@@]1([C@@](C(=O)CO)(CCC21)O)C)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2C[C@@H](C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14?,15?,17?,19?,20-,21-,22-/m0/s1
• InChIKey: VHRSUDSXCMQTMA-BZEYKRBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,8S,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (2R,8S,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (6S,10R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

登记号

• PubChem SID: 162107683
• PubChem CID: 16394598

理论计算性质

• Acid pKa: 12.584675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.560009
• LogD (pH = 7.4): 1.5600061
• Log P: 1.560009
• 摩尔折射率: 103.0419 cm^3
• 极化性: 39.87477 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true