(1R,2S,11S,13R,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

• ChemBase编号: 119281
• 分子式: C22H28O5
• 平均质量: 372.45472
• 单一同位素质量: 372.193674
• SMILES: [C@]123O[C@H]1C[C@]1([C@H](C3CCC3=CC(=O)C=C[C@]23C)C[C@H]([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@]31C2CCC1=CC(=O)C=C[C@]31C
• InChI: InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16+,18-,19+,20+,21+,22+/m1/s1
• InChIKey: GBDXNHBVYAMODG-AMRHOBNBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,11S,13R,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6-dien-5-one
• IUPAC传统名: (1R,2S,11S,13R,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6-dien-5-one
• 别名: (4aS,4bR,5aR,6aS,7R,8R,9aS)-7-hydroxy-7-(2-hydroxyacetyl)-4a,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2(4aH)-one

登记号

• PubChem SID: 162107958
• PubChem CID: 16394514

理论计算性质

• Acid pKa: 12.450934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9521815
• LogD (pH = 7.4): 1.9521776
• Log P: 1.9521815
• 摩尔折射率: 100.6749 cm^3
• 极化性: 39.224995 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true