4-carbamoyl-2-[2-(4-{2-[(2R,14R,15S)-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]butanoic acid

• ChemBase编号: 212863
• 分子式: C35H51N3O11
• 平均质量: 689.79294
• 单一同位素质量: 689.35235947
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)CCC(=O)N)C(C)C)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H51N3O11/c1-18(2)30(31(45)37-23(32(46)47)7-8-26(36)42)38-27(43)9-10-28(44)49-17-25(41)35(48)14-12-22-21-6-5-19-15-20(39)11-13-33(19,3)29(21)24(40)16-34(22,35)4/h15,18,21-24,29-30,40,48H,5-14,16-17H2,1-4H3,(H2,36,42)(H,37,45)(H,38,43)(H,46,47)/t21?,22?,23?,24?,29?,30?,33-,34-,35-/m0/s1
• InChIKey: OIKRAKPYDRLIKA-CJUAPRFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-2-[2-(4-{2-[(2R,14R,15S)-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]butanoic acid
• IUPAC传统名: 4-carbamoyl-2-[2-(4-{2-[(2R,14R,15S)-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]butanoic acid

登记号

• PubChem SID: 164268773
• PubChem CID: 16404709

理论计算性质

• Acid pKa: 3.8889503
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.4208375
• LogD (pH = 7.4): -3.0237586
• Log P: 0.1955185
• 摩尔折射率: 173.6478 cm^3
• 极化性: 68.536896 Å^3
• 极化表面积: 239.49 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