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]-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase编号: 208713
• 分子式: C36H54N2O11
• 平均质量: 690.82076
• 单一同位素质量: 690.37276056
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NCC(C(C(=O)O)O)(C)C)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(NC(C(=O)NCC(C(C(=O)O)O)(C)C)C(C)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)CC[C@]12C
• InChI: InChI=1S/C36H54N2O11/c1-19(2)29(31(45)37-18-33(3,4)30(44)32(46)47)38-26(42)9-10-27(43)49-17-25(41)36(48)14-12-23-22-8-7-20-15-21(39)11-13-34(20,5)28(22)24(40)16-35(23,36)6/h15,19,22-24,28-30,40,44,48H,7-14,16-18H2,1-6H3,(H,37,45)(H,38,42)(H,46,47)/t22-,23-,24-,28+,29?,30?,34-,35-,36-/m0/s1
• InChIKey: MTBFHORQMJSTRY-CTPFPUMRSA-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]-2-hydroxy-3,3-dimethylbutanoic 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]-2-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164264623
• PubChem CID: 16402386

理论计算性质

• Acid pKa: 3.8917382
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -0.27332285
• LogD (pH = 7.4): -1.8775105
• Log P: 1.3403367
• 摩尔折射率: 176.2036 cm^3
• 极化性: 69.74591 Å^3
• 极化表面积: 216.63 Å^2
• 可自由旋转的化学键: 14
• 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