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

• ChemBase编号: 210918
• 分子式: C31H41NO5
• 平均质量: 507.66094
• 单一同位素质量: 507.29847342
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCCc1ccc(cc1)O)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C31H41NO5/c1-30-16-13-23(34)19-21(30)5-8-24-25-9-10-27(31(25,2)17-14-26(24)30)37-29(36)12-11-28(35)32-18-15-20-3-6-22(33)7-4-20/h3-4,6-7,19,24-27,33H,5,8-18H2,1-2H3,(H,32,35)/t24-,25-,26-,27?,30-,31-/m0/s1
• InChIKey: HYPGZTAORBPAHX-VQUKWNLESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266828
• PubChem CID: 16403557

理论计算性质

• Acid pKa: 9.504587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.757671
• LogD (pH = 7.4): 4.7543335
• Log P: 4.757714
• 摩尔折射率: 142.542 cm^3
• 极化性: 55.86274 Å^3
• 极化表面积: 92.7 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