3-hydroxy-2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylpropanoic acid

• ChemBase编号: 210588
• 分子式: C34H43NO9
• 平均质量: 609.70652
• 单一同位素质量: 609.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(c3ccccc3)O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(c1ccccc1)O)C(=O)O
• InChI: InChI=1S/C34H43NO9/c1-32-15-12-22(36)18-21(32)8-9-23-24(32)13-16-33(2)25(23)14-17-34(33,43)26(37)19-44-28(39)11-10-27(38)35-29(31(41)42)30(40)20-6-4-3-5-7-20/h3-7,18,23-25,29-30,40,43H,8-17,19H2,1-2H3,(H,35,38)(H,41,42)/t23-,24+,25+,29?,30?,32+,33+,34+/m1/s1
• InChIKey: NWOFFNFNWVQAQS-KFWUFUSASA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-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-phenylpropanoic acid
• IUPAC传统名: 3-hydroxy-2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-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-phenylpropanoic acid

登记号

• PubChem SID: 164266498
• PubChem CID: 16403372

理论计算性质

• Acid pKa: 3.588349
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.1441337
• LogD (pH = 7.4): -0.29634494
• Log P: 3.0507307
• 摩尔折射率: 158.9762 cm^3
• 极化性: 62.68474 Å^3
• 极化表面积: 167.3 Å^2
• 可自由旋转的化学键: 11
• 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