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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxybutanoic acid

• ChemBase编号: 210187
• 分子式: C29H39NO10
• 平均质量: 561.62066
• 单一同位素质量: 561.25739645
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(O)C)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)C=C[C@]12C
• InChI: InChI=1S/C29H39NO10/c1-15(31)25(26(37)38)30-22(35)6-7-23(36)40-14-21(34)29(39)11-9-19-18-5-4-16-12-17(32)8-10-27(16,2)24(18)20(33)13-28(19,29)3/h8,10,12,15,18-20,24-25,31,33,39H,4-7,9,11,13-14H2,1-3H3,(H,30,35)(H,37,38)/t15?,18-,19-,20-,24+,25?,27-,28-,29-/m0/s1
• InChIKey: IZQDYEDHUBKNAQ-MHXZVVSMSA-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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxybutanoic 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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxybutanoic acid

登记号

• PubChem SID: 164266097
• PubChem CID: 16403172

理论计算性质

• Acid pKa: 3.5190237
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.601258
• LogD (pH = 7.4): -2.9974983
• Log P: 0.37212414
• 摩尔折射率: 141.798 cm^3
• 极化性: 55.414974 Å^3
• 极化表面积: 187.53 Å^2
• 可自由旋转的化学键: 10
• 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