N-[(10S)-14-[(3,3-diphenylpropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 211729
• 分子式: C36H38N2O5
• 平均质量: 578.69732
• 单一同位素质量: 578.27807233
• SMILES: c12c(cc(=O)c(cc2)NCCC(c2ccccc2)c2ccccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCC(c2ccccc2)c2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C36H38N2O5/c1-23(39)38-30-17-15-26-21-33(41-2)35(42-3)36(43-4)34(26)28-16-18-31(32(40)22-29(28)30)37-20-19-27(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,16,18,21-22,27,30H,15,17,19-20H2,1-4H3,(H,37,40)(H,38,39)/t30-/m0/s1
• InChIKey: TXRRISZICTZPKU-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(3,3-diphenylpropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-14-[(3,3-diphenylpropyl)amino]-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164267639
• PubChem CID: 16404037

理论计算性质

• Acid pKa: 15.146133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.006169
• LogD (pH = 7.4): 5.0228696
• Log P: 5.0230865
• 摩尔折射率: 171.6687 cm^3
• 极化性: 64.92879 Å^3
• 极化表面积: 85.89 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