N-[(10S)-14-[(2-hydroxypropyl)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: 209979
• 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)NCC(O)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(O)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C24H30N2O6/c1-13(27)12-25-19-9-7-16-17(11-20(19)29)18(26-14(2)28)8-6-15-10-21(30-3)23(31-4)24(32-5)22(15)16/h7,9-11,13,18,27H,6,8,12H2,1-5H3,(H,25,29)(H,26,28)/t13?,18-/m0/s1
• InChIKey: FCRZZSUGYDONBZ-UWBLVGDVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(2-hydroxypropyl)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-hydroxypropyl)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: 164265889
• PubChem CID: 16403056

理论计算性质

• Acid pKa: 14.922378
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.8672811
• LogD (pH = 7.4): 0.8709862
• Log P: 0.87103367
• 摩尔折射率: 123.7676 cm^3
• 极化性: 46.458954 Å^3
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 7
• 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