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-carboxylic acid

• ChemBase编号: 210533
• 分子式: C32H43NO10
• 平均质量: 601.68452
• 单一同位素质量: 601.28869658
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)O)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: OC1CC(N(C1)C(=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)C(=O)O
• InChI: InChI=1S/C32H43NO10/c1-18(34)43-32(26(37)17-42-28(39)7-6-27(38)33-16-21(36)15-25(33)29(40)41)13-10-24-22-5-4-19-14-20(35)8-11-30(19,2)23(22)9-12-31(24,32)3/h14,21-25,36H,4-13,15-17H2,1-3H3,(H,40,41)/t21?,22-,23+,24+,25?,30+,31+,32+/m1/s1
• InChIKey: ZQLUAONXKBONOF-HPWBDGSISA-N

名称和登记号

名称

• IUPAC标准名: 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-carboxylic acid
• IUPAC传统名: 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-carboxylic acid

登记号

• PubChem SID: 164266443
• PubChem CID: 16403340

理论计算性质

• Acid pKa: 3.5097642
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.10279639
• LogD (pH = 7.4): -1.4929541
• Log P: 1.8794937
• 摩尔折射率: 151.3082 cm^3
• 极化性: 59.965122 Å^3
• 极化表面积: 164.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds