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-hydroxybutanoic acid

• ChemBase编号: 211685
• 分子式: C34H50N2O11
• 平均质量: 662.7676
• 单一同位素质量: 662.34146043
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C
• InChI: InChI=1S/C34H50N2O11/c1-17(2)28(30(43)36-29(18(3)37)31(44)45)35-25(41)8-9-26(42)47-16-24(40)34(46)13-11-22-21-7-6-19-14-20(38)10-12-32(19,4)27(21)23(39)15-33(22,34)5/h14,17-18,21-23,27-29,37,39,46H,6-13,15-16H2,1-5H3,(H,35,41)(H,36,43)(H,44,45)/t18?,21?,22?,23?,27?,28?,29?,32-,33-,34-/m0/s1
• InChIKey: JFLGWYQHQKEMMN-VIAGRHGPSA-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-hydroxybutanoic 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-hydroxybutanoic acid

登记号

• PubChem SID: 164267595
• PubChem CID: 16404011

理论计算性质

• Acid pKa: 3.8781037
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -0.9015301
• LogD (pH = 7.4): -2.499499
• Log P: 0.7252769
• 摩尔折射率: 166.9977 cm^3
• 极化性: 66.08955 Å^3
• 极化表面积: 216.63 Å^2
• 可自由旋转的化学键: 13
• 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