(1S,17R)-15-methyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-2(7),3,5-triene-5,14-diol

• ChemBase编号: 83677
• 分子式: C18H22O3
• 平均质量: 286.36548
• 单一同位素质量: 286.15689456
• SMILES: O1[C@@]23[C@H]1CC1(C(C2CCc2c3ccc(c2)O)CCC1O)C
• Canonical SMILES: Oc1ccc2c(c1)CCC1[C@@]32O[C@@H]3CC2(C1CCC2O)C
• InChI: InChI=1S/C18H22O3/c1-17-9-16-18(21-16)12-5-3-11(19)8-10(12)2-4-14(18)13(17)6-7-15(17)20/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17?,18-/m1/s1
• InChIKey: MVSFFIDSUJVOMJ-YBHZCIPISA-N

名称和登记号

名称

• IUPAC标准名: (1S,17R)-15-methyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-2(7),3,5-triene-5,14-diol
• IUPAC传统名: (1S,17R)-15-methyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-2(7),3,5-triene-5,14-diol
• 别名: 6a-methyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[7,8]phenanthro[4b,5-b]oxirene-2,7-diol

登记号

• MDL号: MFCD00831366
• PubChem SID: 162070794
• PubChem CID: 71299478

理论计算性质

• Acid pKa: 9.562954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.750918
• LogD (pH = 7.4): 2.7479985
• Log P: 2.7509553
• 摩尔折射率: 79.2072 cm^3
• 极化性: 31.343403 Å^3
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true