N-[(10S)-14-[bis(2-hydroxyethyl)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: 191512
• 分子式: C25H32N2O7
• 平均质量: 472.53078
• 单一同位素质量: 472.22095137
• SMILES: c12c(cc(=O)c(cc2)N(CCO)CCO)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: OCCN(c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CCO
• InChI: InChI=1S/C25H32N2O7/c1-15(30)26-19-7-5-16-13-22(32-2)24(33-3)25(34-4)23(16)17-6-8-20(21(31)14-18(17)19)27(9-11-28)10-12-29/h6,8,13-14,19,28-29H,5,7,9-12H2,1-4H3,(H,26,30)/t19-/m0/s1
• InChIKey: QSIANVAKZUVVDN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)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: 164247422
• PubChem CID: 14858935

理论计算性质

• Acid pKa: 14.909769
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.11101338
• LogD (pH = 7.4): 0.14692694
• Log P: 0.14740458
• 摩尔折射率: 130.9358 cm^3
• 极化性: 48.940983 Å^3
• 极化表面积: 117.56 Å^2
• 可自由旋转的化学键: 9
• 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