2-(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-oxobutanamido)butanedioic acid

• ChemBase编号: 208794
• 分子式: C31H41NO11
• 平均质量: 603.65734
• 单一同位素质量: 603.26796114
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C(=O)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: O=C(NC(C(=O)O)CC(=O)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
• InChI: InChI=1S/C31H41NO11/c1-17(33)43-31(24(35)16-42-27(39)7-6-25(36)32-23(28(40)41)15-26(37)38)13-10-22-20-5-4-18-14-19(34)8-11-29(18,2)21(20)9-12-30(22,31)3/h14,20-23H,4-13,15-16H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)/t20-,21+,22+,23?,29+,30+,31+/m1/s1
• InChIKey: RBWQCFLZMDHLPU-AFVFNQSKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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-oxobutanamido)butanedioic acid
• IUPAC传统名: 2-(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-oxobutanamido)butanedioic acid

登记号

• PubChem SID: 164264704
• PubChem CID: 16402432

理论计算性质

• Acid pKa: 3.324209
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.6187662
• LogD (pH = 7.4): -3.6277654
• Log P: 2.1127138
• 摩尔折射率: 148.3366 cm^3
• 极化性: 58.810753 Å^3
• 极化表面积: 190.44 Å^2
• 可自由旋转的化学键: 13
• 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