(10S)-10-[bis(2-hydroxyethyl)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: 183845
• 分子式: C25H34N2O7
• 平均质量: 474.54666
• 单一同位素质量: 474.23660144
• SMILES: c12c(cc(=O)c(cc2)NCCO)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)N(CCO)CCO
• Canonical SMILES: OCCN([C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCO)c(OC)c(c(c2)OC)OC)CCO
• InChI: InChI=1S/C25H34N2O7/c1-32-22-14-16-4-7-20(27(9-12-29)10-13-30)18-15-21(31)19(26-8-11-28)6-5-17(18)23(16)25(34-3)24(22)33-2/h5-6,14-15,20,28-30H,4,7-13H2,1-3H3,(H,26,31)/t20-/m0/s1
• InChIKey: DIOAMXYXVOEUAF-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (10S)-10-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)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: 164239755
• PubChem CID: 6352002

理论计算性质

• Acid pKa: 15.113503
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.7564814
• LogD (pH = 7.4): -0.99350995
• Log P: 0.07103635
• 摩尔折射率: 132.5589 cm^3
• 极化性: 49.79004 Å^3
• 极化表面积: 120.72 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: Rare Derivatives of Natural Compounds