N-[(10S)-14-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: 183293
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c12c(cc(=O)c(cc2)N)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)N
• InChI: InChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1
• InChIKey: JWDFWIZNGSOUGC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-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-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: 164239203
• PubChem CID: 18397

理论计算性质

• Acid pKa: 15.093184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7116883
• LogD (pH = 7.4): 0.7119766
• Log P: 0.7119803
• 摩尔折射率: 108.2819 cm^3
• 极化性: 40.30692 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds