(1R,9S)-4-hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one

• ChemBase编号: 195211
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: [C@@]123C(=CC(=O)C(=C2)OC)[C@@H](N(CC3)C)Cc2c1c(c(cc2)O)OC
• Canonical SMILES: COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(OC)c(cc1)O)C
• InChI: InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(23-2)15(22)9-12(19)13(20)8-11-4-5-14(21)18(24-3)17(11)19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-,19+/m0/s1
• InChIKey: HXXOHXYFRUBUFP-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-4-hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,10,13-pentaen-12-one
• IUPAC传统名: (1R,9S)-4-hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5,10,13-pentaen-12-one

登记号

• PubChem SID: 164251121
• PubChem CID: 5488617

理论计算性质

• Acid pKa: 10.115928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26731464
• LogD (pH = 7.4): 1.3291974
• Log P: 1.635104
• 摩尔折射率: 93.7471 cm^3
• 极化性: 35.09373 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds