6-hydroxy-5-[(1S)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2(10),3,8,16-tetraen-11-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 195208
• 分子式: C23H25N3O7
• 平均质量: 455.4605
• 单一同位素质量: 455.16925016
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)O)C1N2C3[C@](c4c1cc1c(c4)OCO1)(C(C2)O)C=CC(C3)OC
• Canonical SMILES: COC1C=C[C@]23C(C1)N(CC2O)C(c1c3cc2OCOc2c1)c1c(O)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C23H25N3O7/c1-24-20(28)18(21(29)25(2)22(24)30)19-12-7-14-15(33-10-32-14)8-13(12)23-5-4-11(31-3)6-16(23)26(19)9-17(23)27/h4-5,7-8,11,16-17,19,27-28H,6,9-10H2,1-3H3/t11?,16?,17?,19?,23-/m0/s1
• InChIKey: WUGZVVSUKLMSKB-LTWVKSADSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-[(1S)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^1,^1^3.0^2,^1^0.0^4,^8]nonadeca-2(10),3,8,16-tetraen-11-yl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-hydroxy-5-[(1S)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^1,^1^3.0^2,^1^0.0^4,^8]nonadeca-2(10),3,8,16-tetraen-11-yl]-1,3-dimethylpyrimidine-2,4-dione

登记号

• PubChem SID: 164251118
• PubChem CID: 16398525

理论计算性质

• Acid pKa: 5.940714
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.3171191
• LogD (pH = 7.4): -1.8165996
• Log P: -1.8239136
• 摩尔折射率: 125.686 cm^3
• 极化性: 44.844334 Å^3
• 极化表面积: 112.01 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

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds