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

• ChemBase编号: 208014
• 分子式: C30H41NO9
• 平均质量: 559.64784
• 单一同位素质量: 559.2781319
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CCC(=O)OCC(=O)[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41NO9/c1-28-10-7-18(32)13-17(28)3-4-20-21(28)8-11-29(2)22(20)9-12-30(29,39)24(34)16-40-26(36)6-5-25(35)31-15-19(33)14-23(31)27(37)38/h13,19-23,33,39H,3-12,14-16H2,1-2H3,(H,37,38)/t19?,20-,21+,22+,23?,28+,29+,30+/m1/s1
• InChIKey: RUEIZZQOIROXMJ-SJQPWBLWSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-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)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-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)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164263924
• PubChem CID: 16402034

理论计算性质

• Acid pKa: 3.5097642
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.5439218
• LogD (pH = 7.4): -1.9340822
• Log P: 1.4383683
• 摩尔折射率: 142.1567 cm^3
• 极化性: 56.111687 Å^3
• 极化表面积: 158.51 Å^2
• 可自由旋转的化学键: 8
• 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: Derivatives & analogs of Natural Compounds