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

• ChemBase编号: 210402
• 分子式: C29H39NO11
• 平均质量: 577.62006
• 单一同位素质量: 577.25231107
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C(=O)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H39NO11/c1-27-9-7-16(31)11-15(27)3-4-17-18-8-10-29(40,28(18,2)13-20(32)25(17)27)21(33)14-41-24(37)6-5-22(34)30-19(26(38)39)12-23(35)36/h11,17-20,25,32,40H,3-10,12-14H2,1-2H3,(H,30,34)(H,35,36)(H,38,39)/t17-,18-,19?,20-,25+,27-,28-,29-/m0/s1
• InChIKey: UOWIGSMAWPYABZ-GOCGUSQZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266312
• PubChem CID: 16403278

理论计算性质

• Acid pKa: 3.324209
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.3686564
• LogD (pH = 7.4): -5.3776584
• Log P: 0.3628237
• 摩尔折射率: 140.7776 cm^3
• 极化性: 55.6325 Å^3
• 极化表面积: 204.6 Å^2
• 可自由旋转的化学键: 11
• 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