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)-3-hydroxy-3-(3-nitrophenyl)propanoic acid

• ChemBase编号: 208897
• 分子式: C34H42N2O12
• 平均质量: 670.70348
• 单一同位素质量: 670.27377479
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(c3cc([N+](=O)[O-])ccc3)O)(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(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)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/C34H42N2O12/c1-32-12-10-21(37)15-19(32)6-7-22-23-11-13-34(45,33(23,2)16-24(38)28(22)32)25(39)17-48-27(41)9-8-26(40)35-29(31(43)44)30(42)18-4-3-5-20(14-18)36(46)47/h3-5,14-15,22-24,28-30,38,42,45H,6-13,16-17H2,1-2H3,(H,35,40)(H,43,44)/t22-,23-,24-,28+,29?,30?,32-,33-,34-/m0/s1
• InChIKey: IANDTMRUEFTZQG-KDSAOWSLSA-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)-3-hydroxy-3-(3-nitrophenyl)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)-3-hydroxy-3-(3-nitrophenyl)propanoic acid

登记号

• PubChem SID: 164264807
• PubChem CID: 16402489

理论计算性质

• Acid pKa: 2.9219613
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.8512031
• LogD (pH = 7.4): -1.801217
• Log P: 1.68195
• 摩尔折射率: 167.8934 cm^3
• 极化性: 65.31983 Å^3
• 极化表面积: 233.35 Å^2
• 可自由旋转的化学键: 12
• 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