methyl 1-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 208237
• 分子式: C31H41NO9
• 平均质量: 571.65854
• 单一同位素质量: 571.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)OC)CCC3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H41NO9/c1-29-12-10-19(33)15-18(29)6-7-20-21-11-13-31(39,30(21,2)16-23(34)27(20)29)24(35)17-41-26(37)9-8-25(36)32-14-4-5-22(32)28(38)40-3/h15,20-22,27,39H,4-14,16-17H2,1-3H3/t20-,21-,22?,27+,29-,30-,31-/m0/s1
• InChIKey: KGCYEHKRMXHVDC-BWMSNAEHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate

登记号

• PubChem SID: 164264147
• PubChem CID: 16402149

理论计算性质

• Acid pKa: 12.601167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8087094
• LogD (pH = 7.4): 1.8087068
• Log P: 1.8087095
• 摩尔折射率: 146.2752 cm^3
• 极化性: 57.64388 Å^3
• 极化表面积: 144.35 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