2-(4-{2-[(2R,10S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)butanedioic acid

• ChemBase编号: 212599
• 分子式: C29H37NO11
• 平均质量: 575.60418
• 单一同位素质量: 575.23666101
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C(=O)O)(CCC1[C@H]1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C29H37NO11/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/h7,9,11,17-20,25,32,40H,3-6,8,10,12-14H2,1-2H3,(H,30,34)(H,35,36)(H,38,39)/t17-,18?,19?,20?,25?,27-,28-,29-/m0/s1
• InChIKey: NGSCTGPAVYAVKO-ZLSQLYOOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(2R,10S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)butanedioic acid
• IUPAC传统名: 2-(4-{2-[(2R,10S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)butanedioic acid

登记号

• PubChem SID: 164268509
• PubChem CID: 16404554

理论计算性质

• Acid pKa: 3.324209
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.370833
• LogD (pH = 7.4): -5.379835
• Log P: 0.36064717
• 摩尔折射率: 141.8709 cm^3
• 极化性: 55.381805 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