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)propanoic acid

• ChemBase编号: 210710
• 分子式: C28H39NO9
• 平均质量: 533.61056
• 单一同位素质量: 533.26248183
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)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)O)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/C28H39NO9/c1-15(25(35)36)29-22(33)6-7-23(34)38-14-21(32)28(37)11-9-19-18-5-4-16-12-17(30)8-10-26(16,2)24(18)20(31)13-27(19,28)3/h12,15,18-20,24,31,37H,4-11,13-14H2,1-3H3,(H,29,33)(H,35,36)/t15?,18-,19-,20-,24+,26-,27-,28-/m0/s1
• InChIKey: CFLCVZYYLWQWQG-CDBPXVLFSA-N

名称和登记号

名称

• IUPAC标准名: 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)propanoic acid
• IUPAC传统名: 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)propanoic acid

登记号

• PubChem SID: 164266620
• PubChem CID: 16403447

理论计算性质

• Acid pKa: 3.58687
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.90338796
• LogD (pH = 7.4): -2.3429437
• Log P: 1.0046356
• 摩尔折射率: 134.7422 cm^3
• 极化性: 53.167305 Å^3
• 极化表面积: 167.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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