methyl 1-(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-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 210583
• 分子式: C31H43NO10
• 平均质量: 589.67382
• 单一同位素质量: 589.28869658
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)OC)CC(C3)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: COC(=O)C1CC(CN1C(=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)O
• InChI: InChI=1S/C31H43NO10/c1-29-10-8-18(33)12-17(29)4-5-20-21-9-11-31(40,30(21,2)14-23(35)27(20)29)24(36)16-42-26(38)7-6-25(37)32-15-19(34)13-22(32)28(39)41-3/h12,19-23,27,34-35,40H,4-11,13-16H2,1-3H3/t19?,20-,21-,22?,23-,27+,29-,30-,31-/m0/s1
• InChIKey: MGIVKUYJIOWVDB-ABWKGIQUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(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-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-(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-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylate

登记号

• PubChem SID: 164266493
• PubChem CID: 16403369

理论计算性质

• Acid pKa: 12.607409
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.27549756
• LogD (pH = 7.4): 0.27549493
• Log P: 0.27549762
• 摩尔折射率: 148.5183 cm^3
• 极化性: 58.848835 Å^3
• 极化表面积: 167.74 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds