N-[(10S)-14-amino-3,4-dimethoxy-13-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 112105
• 分子式: C26H32N2O10
• 平均质量: 532.53968
• 单一同位素质量: 532.20569523
• SMILES: COc1c(OC)c2c(CC[C@H](NC(=O)C)c3cc(=O)c(N)ccc23)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc3CC[C@@H](c4c(c3c(c2OC)OC)ccc(c(=O)c4)N)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H32N2O10/c1-11(30)28-16-7-4-12-8-18(37-26-23(34)22(33)21(32)19(10-29)38-26)24(35-2)25(36-3)20(12)13-5-6-15(27)17(31)9-14(13)16/h5-6,8-9,16,19,21-23,26,29,32-34H,4,7,10H2,1-3H3,(H2,27,31)(H,28,30)/t16-,19+,21+,22-,23+,26+/m0/s1
• InChIKey: CENZECKWJXZRDO-CQPGNPNMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-amino-3,4-dimethoxy-13-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-14-amino-3,4-dimethoxy-13-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide
• 别名: COLCHICOSAMIDE

登记号

• CAS号: 38838-23-2
• PubChem SID: 162097353
• PubChem CID: 148268

理论计算性质

• Acid pKa: 12.199072
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -1.702274
• LogD (pH = 7.4): -1.7019924
• Log P: -1.7019819
• 摩尔折射率: 135.944 cm^3
• 极化性: 52.10797 Å^3
• 极化表面积: 190.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05222571

MP Biomedicals Rare Chemical collection