16-hydroxy-25-methyl-2-methylidene-6,10-dioxa-1,24-diazahexacyclo[13.11.0.03,13.05,11.016,24.017,22]hexacosa-3,5(11),12,17,19,21-hexaene-23,26-dione

• ChemBase编号: 215195
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: N12C(C3N(C(=O)C2C)C(=C)c2c(C3)cc3c(c2)OCCCO3)(c2c(C1=O)cccc2)O
• Canonical SMILES: O=C1C(C)N2C(=O)c3c(C2(C2N1C(=C)c1cc4OCCCOc4cc1C2)O)cccc3
• InChI: InChI=1S/C24H22N2O5/c1-13-17-12-20-19(30-8-5-9-31-20)10-15(17)11-21-24(29)18-7-4-3-6-16(18)23(28)26(24)14(2)22(27)25(13)21/h3-4,6-7,10,12,14,21,29H,1,5,8-9,11H2,2H3
• InChIKey: UXSPXGUJOHSEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-hydroxy-25-methyl-2-methylidene-6,10-dioxa-1,24-diazahexacyclo[13.11.0.0^3,^1^3.0^5,^1^1.0^1^6,^2^4.0^1^7,^2^2]hexacosa-3,5(11),12,17,19,21-hexaene-23,26-dione
• IUPAC传统名: 16-hydroxy-25-methyl-2-methylidene-6,10-dioxa-1,24-diazahexacyclo[13.11.0.0^3,^1^3.0^5,^1^1.0^1^6,^2^4.0^1^7,^2^2]hexacosa-3,5(11),12,17,19,21-hexaene-23,26-dione

登记号

• PubChem SID: 164271105
• PubChem CID: 16405818

理论计算性质

• Acid pKa: 11.646378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.025607
• LogD (pH = 7.4): 2.0255828
• Log P: 2.0256076
• 摩尔折射率: 113.0249 cm^3
• 极化性: 43.12294 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds