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

• ChemBase编号: 207802
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: c12c(cc(=O)c(cc2)NCCOC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C24H30N2O6/c1-14(27)26-18-8-6-15-12-21(30-3)23(31-4)24(32-5)22(15)16-7-9-19(25-10-11-29-2)20(28)13-17(16)18/h7,9,12-13,18H,6,8,10-11H2,1-5H3,(H,25,28)(H,26,27)/t18-/m0/s1
• InChIKey: KPZTUCJRCCNJQA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-[(2-methoxyethyl)amino]-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)-3,4,5-trimethoxy-14-[(2-methoxyethyl)amino]-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: 164263712
• PubChem CID: 6572909

理论计算性质

• Acid pKa: 15.066064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0953863
• LogD (pH = 7.4): 1.0975574
• Log P: 1.0975852
• 摩尔折射率: 124.1 cm^3
• 极化性: 46.529972 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds