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]-3-methylpentanoic acid

• ChemBase编号: 211845
• 分子式: C36H54N2O10
• 平均质量: 674.82136
• 单一同位素质量: 674.37784594
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)C(CC)C)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)C(C(C)C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C36H54N2O10/c1-7-20(4)31(33(45)46)38-32(44)30(19(2)3)37-27(42)10-11-28(43)48-18-26(41)36(47)15-13-24-23-9-8-21-16-22(39)12-14-34(21,5)29(23)25(40)17-35(24,36)6/h16,19-20,23-25,29-31,40,47H,7-15,17-18H2,1-6H3,(H,37,42)(H,38,44)(H,45,46)/t20?,23?,24?,25?,29?,30?,31?,34-,35-,36-/m0/s1
• InChIKey: SVMLVPRFQSDMBZ-LUDBXZJISA-N

名称和登记号

名称

• IUPAC标准名: 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]-3-methylpentanoic acid
• IUPAC传统名: 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]-3-methylpentanoic acid

登记号

• PubChem SID: 164267755
• PubChem CID: 16404109

理论计算性质

• Acid pKa: 4.1396236
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.3116899
• LogD (pH = 7.4): -0.38594624
• Log P: 2.6876757
• 摩尔折射率: 174.6318 cm^3
• 极化性: 69.083374 Å^3
• 极化表面积: 196.4 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