4-[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)-3-methylbutanamido]-3-phenylbutanoic acid

• ChemBase编号: 208420
• 分子式: C40H54N2O10
• 平均质量: 722.86416
• 单一同位素质量: 722.37784594
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NCC(CC(=O)O)c3ccccc3)C(C)C)(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(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)CCC(=O)NC(C(=O)NCC(c1ccccc1)CC(=O)O)C(C)C
• InChI: InChI=1S/C40H54N2O10/c1-23(2)36(37(50)41-21-25(18-33(47)48)24-8-6-5-7-9-24)42-32(46)12-13-34(49)52-22-31(45)40(51)17-15-29-28-11-10-26-19-27(43)14-16-38(26,3)35(28)30(44)20-39(29,40)4/h5-9,19,23,25,28-30,35-36,44,51H,10-18,20-22H2,1-4H3,(H,41,50)(H,42,46)(H,47,48)/t25?,28-,29-,30-,35+,36?,38-,39-,40-/m0/s1
• InChIKey: BLTRAGANRRZXTM-YCVJHFMHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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)-3-methylbutanamido]-3-phenylbutanoic acid
• IUPAC传统名: 4-[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)-3-methylbutanamido]-3-phenylbutanoic acid

登记号

• PubChem SID: 164264330
• PubChem CID: 16402239

理论计算性质

• Acid pKa: 4.4282784
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.705746
• LogD (pH = 7.4): -0.05475198
• Log P: 2.8112984
• 摩尔折射率: 190.5623 cm^3
• 极化性: 74.9516 Å^3
• 极化表面积: 196.4 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds