(10S)-10-[(2-hydroxyethyl)(methyl)amino]-14-[(2-hydroxyethyl)amino]-3,4,5-trimethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase编号: 208864
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c12c(cc(=O)c(cc2)NCCO)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)N(CCO)C
• Canonical SMILES: OCCN([C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCO)c(OC)c(c(c2)OC)OC)C
• InChI: InChI=1S/C24H32N2O6/c1-26(10-12-28)19-8-5-15-13-21(30-2)23(31-3)24(32-4)22(15)16-6-7-18(25-9-11-27)20(29)14-17(16)19/h6-7,13-14,19,27-28H,5,8-12H2,1-4H3,(H,25,29)/t19-/m0/s1
• InChIKey: PIFWVYULEKIYFF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (10S)-10-[(2-hydroxyethyl)(methyl)amino]-14-[(2-hydroxyethyl)amino]-3,4,5-trimethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC传统名: (10S)-10-[(2-hydroxyethyl)(methyl)amino]-14-[(2-hydroxyethyl)amino]-3,4,5-trimethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

登记号

• PubChem SID: 164264774
• PubChem CID: 6353828

理论计算性质

• Acid pKa: 15.28931
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.2112255
• LogD (pH = 7.4): -0.4824792
• Log P: 0.7611384
• 摩尔折射率: 126.2666 cm^3
• 极化性: 47.311165 Å^3
• 极化表面积: 100.49 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