(1S,10R,11S,13R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,13,14-triol

• ChemBase编号: 118983
• 分子式: C18H24O3
• 平均质量: 288.38136
• 单一同位素质量: 288.17254463
• SMILES: [C@@]12([C@H]([C@H]3[C@@H](c4c(CC3)cc(cc4)O)CC2)C[C@H](C1O)O)C
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2O)O)C
• InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17?,18+/m1/s1
• InChIKey: PROQIPRRNZUXQM-AOXRCQJJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,13R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,13,14-triol
• IUPAC传统名: (1S,10R,11S,13R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,13,14-triol
• 别名: (8R,9S,13S,14S,16R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

登记号

• PubChem SID: 162107765
• PubChem CID: 16394482

理论计算性质

• Acid pKa: 10.326835
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6705914
• LogD (pH = 7.4): 2.6700869
• Log P: 2.6705978
• 摩尔折射率: 81.2662 cm^3
• 极化性: 31.925823 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true