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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxy-3-phenylpropanoic acid

• ChemBase编号: 208194
• 分子式: C34H41NO10
• 平均质量: 623.69004
• 单一同位素质量: 623.27304652
• 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)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCC(=O)NC(C(c1ccccc1)O)C(=O)O
• InChI: InChI=1S/C34H41NO10/c1-32-14-12-21(36)16-20(32)8-9-22-23-13-15-34(44,33(23,2)17-24(37)28(22)32)25(38)18-45-27(40)11-10-26(39)35-29(31(42)43)30(41)19-6-4-3-5-7-19/h3-7,12,14,16,22-24,28-30,37,41,44H,8-11,13,15,17-18H2,1-2H3,(H,35,39)(H,42,43)/t22-,23-,24-,28+,29?,30?,32-,33-,34-/m0/s1
• InChIKey: PVRFIZPFOOFSKA-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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxy-3-phenylpropanoic 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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-hydroxy-3-phenylpropanoic acid

登记号

• PubChem SID: 164264104
• PubChem CID: 16402127

理论计算性质

• Acid pKa: 3.588349
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.16680759
• LogD (pH = 7.4): -1.6072863
• Log P: 1.7397892
• 摩尔折射率: 161.662 cm^3
• 极化性: 63.094284 Å^3
• 极化表面积: 187.53 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