methyl 1-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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: 209659
• 分子式: C33H45NO10
• 平均质量: 615.7111
• 单一同位素质量: 615.30434665
• 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)CC2)OC(=O)C)C
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C)O
• InChI: InChI=1S/C33H45NO10/c1-19(35)44-33(27(38)18-43-29(40)8-7-28(39)34-17-22(37)16-26(34)30(41)42-4)14-11-25-23-6-5-20-15-21(36)9-12-31(20,2)24(23)10-13-32(25,33)3/h15,22-26,37H,5-14,16-18H2,1-4H3/t22?,23-,24+,25+,26?,31+,32+,33+/m1/s1
• InChIKey: WSRHHQCMLAXXNM-GSVGWBNVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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,10R,11S,14R,15S)-14-(acetyloxy)-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: 164265569
• PubChem CID: 16402887

理论计算性质

• Acid pKa: 14.73178
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0253878
• LogD (pH = 7.4): 2.0253878
• Log P: 2.0253878
• 摩尔折射率: 156.0773 cm^3
• 极化性: 62.03602 Å^3
• 极化表面积: 153.58 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: Conformers
• 分类: Rare Derivatives of Natural Compounds