N-{4-[(10S,14R)-17-hydroxy-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-7-yl]-2-methylbutyl}acetamide

• ChemBase编号: 184898
• 分子式: C29H43N3O2
• 平均质量: 465.67062
• 单一同位素质量: 465.33552763
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)Cc2c1c(c(nn2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CC(CCc1nnc2c(c1C)[C@@]1(C)CCC3C(C1C2)CC=C1[C@]3(C)CCC(C1)O)CNC(=O)C
• InChI: InChI=1S/C29H43N3O2/c1-17(16-30-19(3)33)6-9-25-18(2)27-26(32-31-25)15-24-22-8-7-20-14-21(34)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17,21-24,34H,6,8-16H2,1-5H3,(H,30,33)/t17?,21?,22?,23?,24?,28-,29-/m0/s1
• InChIKey: INSJZTZMBXGLBZ-CWLONEGBSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(10S,14R)-17-hydroxy-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-4(9),5,7,19-tetraen-7-yl]-2-methylbutyl}acetamide
• IUPAC传统名: N-{4-[(10S,14R)-17-hydroxy-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-4(9),5,7,19-tetraen-7-yl]-2-methylbutyl}acetamide

登记号

• PubChem SID: 164240808
• PubChem CID: 16396118

理论计算性质

• Acid pKa: 15.628068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3157706
• LogD (pH = 7.4): 3.3379831
• Log P: 3.3382738
• 摩尔折射率: 138.1457 cm^3
• 极化性: 52.942577 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 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