N-[(10S)-14-{[(2,3-dimethoxyphenyl)methyl]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: 184268
• 分子式: C30H34N2O7
• 平均质量: 534.60016
• 单一同位素质量: 534.23660144
• SMILES: c12c(cc(=O)c(cc2)NCc2c(c(OC)ccc2)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cccc(c1OC)CNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C30H34N2O7/c1-17(33)32-22-12-10-18-14-26(36-3)29(38-5)30(39-6)27(18)20-11-13-23(24(34)15-21(20)22)31-16-19-8-7-9-25(35-2)28(19)37-4/h7-9,11,13-15,22H,10,12,16H2,1-6H3,(H,31,34)(H,32,33)/t22-/m0/s1
• InChIKey: MMJWKACFDUVCPR-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-{[(2,3-dimethoxyphenyl)methyl]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-{[(2,3-dimethoxyphenyl)methyl]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: 164240178
• PubChem CID: 6572604

理论计算性质

• Acid pKa: 14.91419
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.553243
• LogD (pH = 7.4): 2.5536857
• Log P: 2.5536911
• 摩尔折射率: 150.5955 cm^3
• 极化性: 56.772697 Å^3
• 极化表面积: 104.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds