(1S,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol

• ChemBase编号: 126714
• 分子式: C30H36N2O3
• 平均质量: 472.61844
• 单一同位素质量: 472.27259302
• SMILES: C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@@]54CC[C@@]3([C@@H]1CC[C@@H]2c1ccc2ccncc2c1)O5)N(C)C)O)O
• Canonical SMILES: CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C
• InChI: InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1
• InChIKey: KSGZCKSNTAJOJS-DZBMUNJRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,6R,12R,13R,14S,16R)-14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0^1,^9.0^2,^6.0^1^1,^1^6]nonadeca-8,10-diene-12,13-diol
• IUPAC传统名: cortistatins
• 别名: Cortistatine A; Cortistatins

登记号

• CAS号: 882976-95-6
• PubChem SID: 162221042
• PubChem CID: 11561907
• CHEBI ID: 67171
• Chemspider ID: 9736681
• 维基百科标题: Cortistatins

理论计算性质

• Acid pKa: 13.203534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8723402
• LogD (pH = 7.4): 0.94372016
• Log P: 2.5236685
• 摩尔折射率: 137.5998 cm^3
• 极化性: 54.885906 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true