N-[(10S)-14-[(2-ethylhexyl)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: 209048
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: c12c(cc(=O)c(cc2)NCC(CC)CCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCC(CNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CC
• InChI: InChI=1S/C29H40N2O5/c1-7-9-10-19(8-2)17-30-24-14-12-21-22(16-25(24)33)23(31-18(3)32)13-11-20-15-26(34-4)28(35-5)29(36-6)27(20)21/h12,14-16,19,23H,7-11,13,17H2,1-6H3,(H,30,33)(H,31,32)/t19?,23-/m0/s1
• InChIKey: YACNQIPSKSZAOX-BVHINDKJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(2-ethylhexyl)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-ethylhexyl)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: 164264958
• PubChem CID: 16402572

理论计算性质

• Acid pKa: 15.157537
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1445155
• LogD (pH = 7.4): 4.1668463
• Log P: 4.1671386
• 摩尔折射率: 145.2047 cm^3
• 极化性: 55.02013 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 11
• 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