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

• ChemBase编号: 182311
• 分子式: C22H27N3O6
• 平均质量: 429.46628
• 单一同位素质量: 429.1899856
• SMILES: c12c(cc(=O)c(cc2)NCCO)[C@@H](N(N=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: OCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)N(N=O)C
• InChI: InChI=1S/C22H27N3O6/c1-25(24-28)17-8-5-13-11-19(29-2)21(30-3)22(31-4)20(13)14-6-7-16(23-9-10-26)18(27)12-15(14)17/h6-7,11-12,17,26H,5,8-10H2,1-4H3,(H,23,27)/t17-/m0/s1
• InChIKey: LZBBCXNEQUUFOX-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238221
• PubChem CID: 39358503

理论计算性质

• Acid pKa: 15.547989
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.2967349
• LogD (pH = 7.4): 1.2996475
• Log P: 1.2996848
• 摩尔折射率: 120.0367 cm^3
• 极化性: 43.985523 Å^3
• 极化表面积: 109.69 Å^2
• 可自由旋转的化学键: 8
• 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