2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 211957
• 分子式: C35H42N2O7
• 平均质量: 602.71718
• 单一同位素质量: 602.29920169
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3c[nH]c4c3cccc4)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H42N2O7/c1-33-14-11-23(38)17-22(33)7-8-25-26-12-15-35(43,34(26,2)18-28(39)32(25)33)29(40)20-44-31(42)10-9-30(41)36-16-13-21-19-37-27-6-4-3-5-24(21)27/h3-6,17,19,25-26,32,37,43H,7-16,18,20H2,1-2H3,(H,36,41)/t25?,26?,32?,33-,34-,35-/m0/s1
• InChIKey: PGVGEKBYSWMLLF-OTAGNNCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164267867
• PubChem CID: 16404172

理论计算性质

• Acid pKa: 12.600377
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4552984
• LogD (pH = 7.4): 3.4552958
• Log P: 3.4552987
• 摩尔折射率: 163.6926 cm^3
• 极化性: 64.91499 Å^3
• 极化表面积: 142.63 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