4-carbamoyl-2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)butanoic acid

• ChemBase编号: 210590
• 分子式: C30H40N2O10
• 平均质量: 588.646
• 单一同位素质量: 588.26829549
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CCC(=O)N)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H40N2O10/c1-28-11-9-17(33)13-16(28)3-4-18-19-10-12-30(41,29(19,2)14-21(34)26(18)28)22(35)15-42-25(38)8-7-24(37)32-20(27(39)40)5-6-23(31)36/h13,18-20,26,41H,3-12,14-15H2,1-2H3,(H2,31,36)(H,32,37)(H,39,40)/t18-,19-,20?,26+,28-,29-,30-/m0/s1
• InChIKey: AEFRIPKQXQSQCE-CLUYWGKSSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)butanoic acid
• IUPAC传统名: 4-carbamoyl-2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)butanoic acid

登记号

• PubChem SID: 164266500
• PubChem CID: 16403374

理论计算性质

• Acid pKa: 3.5645413
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.6995052
• LogD (pH = 7.4): -3.1250381
• Log P: 0.23005652
• 摩尔折射率: 146.4296 cm^3
• 极化性: 57.574574 Å^3
• 极化表面积: 207.23 Å^2
• 可自由旋转的化学键: 12
• 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