(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase编号: 208887
• 分子式: C31H41NO6
• 平均质量: 523.66034
• 单一同位素质量: 523.29338804
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1OC(=O)CCC(=O)NCCc1cc(c(cc1)O)O)C)C
• Canonical SMILES: O=C(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C31H41NO6/c1-30-14-11-21(33)18-20(30)4-5-22-23-6-8-27(31(23,2)15-12-24(22)30)38-29(37)10-9-28(36)32-16-13-19-3-7-25(34)26(35)17-19/h3,7,17-18,22-24,27,34-35H,4-6,8-16H2,1-2H3,(H,32,36)/t22-,23-,24-,27-,30-,31-/m0/s1
• InChIKey: YDMCLXDDLUXFDR-ITDCJWFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164264797
• PubChem CID: 16402482

理论计算性质

• Acid pKa: 9.2869005
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.454078
• LogD (pH = 7.4): 4.4485865
• Log P: 4.454149
• 摩尔折射率: 144.5229 cm^3
• 极化性: 56.479694 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 8
• 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