(4R,7S,8R,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

• ChemBase编号: 1642
• 分子式: C27H41NO5S
• 平均质量: 491.68314
• 单一同位素质量: 491.27054442
• SMILES: C[C@H]1CCC/C(=C\C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)/C(=C/c1csc(C)n1)/C)/C
• Canonical SMILES: O=C1O[C@H](C/C=C(/C)\CCC[C@@H]([C@H]([C@@H](C(=O)C([C@@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C
• InChI: InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19-,22+,23+,25+/m0/s1
• InChIKey: XOZIUKBZLSUILX-UKMAFROXSA-N

名称和登记号

名称

• IUPAC标准名: (4R,7S,8R,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• IUPAC传统名: @epothilone D
• 别名: epothilone D; KOS-862; Epothilone D

登记号

• CAS号: 189453-10-9
• PubChem SID: 46508361; 160965099
• PubChem CID: 46936246

理论计算性质

JChem

• Acid pKa: 14.086924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0955997
• LogD (pH = 7.4): 5.0963
• Log P: 5.096309
• 摩尔折射率: 136.0431 cm^3
• 极化性: 53.16778 Å^3
• 极化表面积: 96.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.54
• LOG S: -5.3
• 溶解度: 2.46e-03 g/l

详细说明

DrugBank - DB01873

• Drug Groups: experimental; investigational
• Indication: Investigated for use/treatment in colorectal cancer, lung cancer, breast cancer, solid tumors, and prostate cancer.
• External Links: Wikipedia