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-{[(3S)-2-oxoazepan-3-yl]carbamoyl}propanoate

• ChemBase编号: 209720
• 分子式: C31H44N2O7
• 平均质量: 556.69026
• 单一同位素质量: 556.31485176
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N[C@@H]3C(=O)NCCCC3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(N[C@H]1CCCCNC1=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/C31H44N2O7/c1-29-13-10-20(34)17-19(29)6-7-21-22(29)11-14-30(2)23(21)12-15-31(30,39)25(35)18-40-27(37)9-8-26(36)33-24-5-3-4-16-32-28(24)38/h17,21-24,39H,3-16,18H2,1-2H3,(H,32,38)(H,33,36)/t21-,22+,23+,24+,29+,30+,31+/m1/s1
• InChIKey: QRXKFDDFOMNQEU-QYGCWDSGSA-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-{[(3S)-2-oxoazepan-3-yl]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-{[(3S)-2-oxoazepan-3-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164265630
• PubChem CID: 16402919

理论计算性质

• Acid pKa: 12.090913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.223692
• LogD (pH = 7.4): 2.2236838
• Log P: 2.223692
• 摩尔折射率: 147.262 cm^3
• 极化性: 57.95335 Å^3
• 极化表面积: 138.87 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

• 分类: Derivatives & analogs of Natural Compounds