(15S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl propanoate

• ChemBase编号: 181651
• 分子式: C24H32O4
• 平均质量: 384.50848
• 单一同位素质量: 384.2300595
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)CC)cc4)CC3)CC2)CCC1OC(=O)CC)C
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2OC(=O)CC)C
• InChI: InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18?,19?,20?,21?,24-/m0/s1
• InChIKey: JQIYNMYZKRGDFK-UTPTYXDVSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl propanoate
• IUPAC传统名: (15S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl propanoate

登记号

• PubChem SID: 164237561
• PubChem CID: 16395250

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4985247
• LogD (pH = 7.4): 5.4985247
• Log P: 5.4985247
• 摩尔折射率: 107.4615 cm^3
• 极化性: 42.64049 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 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