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-oxoethyl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 207888
• 分子式: C30H41N3O6
• 平均质量: 539.66304
• 单一同位素质量: 539.29953605
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3nc[nH]c3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(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)NCCc1c[nH]cn1
• InChI: InChI=1S/C30H41N3O6/c1-28-11-7-21(34)15-19(28)3-4-22-23(28)8-12-29(2)24(22)9-13-30(29,38)25(35)17-39-27(37)6-5-26(36)32-14-10-20-16-31-18-33-20/h15-16,18,22-24,38H,3-14,17H2,1-2H3,(H,31,33)(H,32,36)/t22-,23+,24+,28+,29+,30+/m1/s1
• InChIKey: SFBRIYGBUOEWSA-MVRZZEOJSA-N

名称和登记号

名称

• IUPAC标准名: 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-oxoethyl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 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-oxoethyl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164263798
• PubChem CID: 16401973

理论计算性质

• Acid pKa: 12.492777
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4020405
• LogD (pH = 7.4): 2.139111
• Log P: 2.1911407
• 摩尔折射率: 144.3158 cm^3
• 极化性: 56.497242 Å^3
• 极化表面积: 138.45 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