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)pentanedioic acid

• ChemBase编号: 210920
• 分子式: C30H41NO11
• 平均质量: 591.64664
• 单一同位素质量: 591.26796114
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CCC(=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)CCC(=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/C30H41NO11/c1-28-11-9-17(32)13-16(28)3-4-18-19-10-12-30(41,29(19,2)14-21(33)26(18)28)22(34)15-42-25(38)8-6-23(35)31-20(27(39)40)5-7-24(36)37/h13,18-21,26,33,41H,3-12,14-15H2,1-2H3,(H,31,35)(H,36,37)(H,39,40)/t18-,19-,20?,21-,26+,28-,29-,30-/m0/s1
• InChIKey: KGNLUKFGQZPFST-PHFNUIHPSA-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)pentanedioic 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)pentanedioic acid

登记号

• PubChem SID: 164266830
• PubChem CID: 16403558

理论计算性质

• Acid pKa: 3.2794855
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -3.0093222
• LogD (pH = 7.4): -5.9426565
• Log P: 0.6514849
• 摩尔折射率: 145.5326 cm^3
• 极化性: 57.455524 Å^3
• 极化表面积: 204.6 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