(15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase编号: 119084
• 分子式: C18H22O2
• 平均质量: 270.36608
• 单一同位素质量: 270.16197994
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC1=O)C
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1
• InChIKey: DNXHEGUUPJUMQT-GUZDXLFXSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC传统名: (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• 别名: (13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one; (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

登记号

• MDL号: MFCD09025556
• PubChem SID: 162107287
• PubChem CID: 6710658

理论计算性质

• Acid pKa: 10.326958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3090224
• LogD (pH = 7.4): 4.3085184
• Log P: 4.309029
• 摩尔折射率: 79.0824 cm^3
• 极化性: 30.7614 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 267 - 276°C
• 疏水性(logP): 3.382

产品相关信息

• 纯度: 95%