(13Z,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase编号: 198771
• 分子式: C25H25ClO2
• 平均质量: 392.9178
• 单一同位素质量: 392.15430772
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)C/C(=C/c2ccc(Cl)cc2)/C1=O)C
• Canonical SMILES: Clc1ccc(cc1)/C=C\1/CC2[C@](C1=O)(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C25H25ClO2/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(26)6-3-15/h2-3,5-7,9,12-13,21-23,27H,4,8,10-11,14H2,1H3/b17-12-/t21?,22?,23?,25-/m0/s1
• InChIKey: WCHUABIOEGJTRD-BFSJIZHVSA-N

名称和登记号

名称

• IUPAC标准名: (13Z,15S)-13-[(4-chlorophenyl)methylidene]-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: (13Z,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one

登记号

• PubChem SID: 164254681
• PubChem CID: 16399248

理论计算性质

• Acid pKa: 10.326906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.967514
• LogD (pH = 7.4): 6.9670095
• Log P: 6.96752
• 摩尔折射率: 114.0336 cm^3
• 极化性: 43.891037 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds