4-carbamoyl-2-(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-oxobutanamido)butanoic acid

• ChemBase编号: 208941
• 分子式: C30H42N2O9
• 平均质量: 574.66248
• 单一同位素质量: 574.28903093
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CCC(=O)N)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)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/C30H42N2O9/c1-28-12-9-18(33)15-17(28)3-4-19-20(28)10-13-29(2)21(19)11-14-30(29,40)23(34)16-41-26(37)8-7-25(36)32-22(27(38)39)5-6-24(31)35/h15,19-22,40H,3-14,16H2,1-2H3,(H2,31,35)(H,32,36)(H,38,39)/t19-,20+,21+,22?,28+,29+,30+/m1/s1
• InChIKey: BTDCLMSOBQHKFV-RUGGNLBYSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-2-(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-oxobutanamido)butanoic acid
• IUPAC传统名: 4-carbamoyl-2-(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-oxobutanamido)butanoic acid

登记号

• PubChem SID: 164264851
• PubChem CID: 16402510

理论计算性质

• Acid pKa: 3.5645413
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.7762546
• LogD (pH = 7.4): -2.2017875
• Log P: 1.1533071
• 摩尔折射率: 145.7623 cm^3
• 极化性: 57.44218 Å^3
• 极化表面积: 190.16 Å^2
• 可自由旋转的化学键: 12
• 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