N-[(10S)-14-[(2-hydroxy-2-phenylethyl)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: 208199
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: c12c(cc(=O)c(cc2)NCC(c2ccccc2)O)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(c2ccccc2)O)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H32N2O6/c1-17(32)31-22-12-10-19-14-26(35-2)28(36-3)29(37-4)27(19)20-11-13-23(24(33)15-21(20)22)30-16-25(34)18-8-6-5-7-9-18/h5-9,11,13-15,22,25,34H,10,12,16H2,1-4H3,(H,30,33)(H,31,32)/t22-,25?/m0/s1
• InChIKey: PEZYITUWSOZEHC-XADRRFQNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(2-hydroxy-2-phenylethyl)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-hydroxy-2-phenylethyl)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: 164264109
• PubChem CID: 16402129

理论计算性质

• Acid pKa: 14.06022
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.235667
• LogD (pH = 7.4): 2.2386603
• Log P: 2.2386987
• 摩尔折射率: 143.6316 cm^3
• 极化性: 54.185947 Å^3
• 极化表面积: 106.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds