(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-(acetyloxy)-18-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl benzoate

• ChemBase编号: 130470
• 分子式: C46H60FN3O13
• 平均质量: 881.9793032
• 单一同位素质量: 881.41101722
• SMILES: CC1=C2[C@@H]3[C@H]([C@@]4(CC[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c1c(cccn1)F)NC(=O)OC(C)(C)C)O)O)OC(=O)c1ccccc1)(CO5)OC(=O)C)C)O[C@@H](O3)CN(C)C
• Canonical SMILES: CN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@@H](OC(=O)[C@@H]([C@H](c2ncccc2F)NC(=O)OC(C)(C)C)O)C1)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)C
• InChI: InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
• InChIKey: MODVSQKJJIBWPZ-VLLPJHQWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-(acetyloxy)-18-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^2,^6.0^7,^1^4.0^1^0,^1^3]icos-1(19)-en-15-yl benzoate
• IUPAC传统名: (2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-(acetyloxy)-18-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^2,^6.0^7,^1^4.0^1^0,^1^3]icos-1(19)-en-15-yl benzoate
• 别名: Tesetaxel

登记号

• CAS号: 333754-36-2
• PubChem SID: 162224749
• PubChem CID: 6918574
• 美国药典/FDA物质标识码: UG97LO5M8Y
• 维基百科标题: Tesetaxel

理论计算性质

• LogD (pH = 5.5): 2.0296652
• LogD (pH = 7.4): 3.6871405
• Log P: 4.070972
• 摩尔折射率: 221.0239 cm^3
• 极化性: 88.45707 Å^3
• 极化表面积: 201.51 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false
• Acid pKa: 11.716373
• 质子受体: 11
• 质子供体: 3

分子性质

药理学性质

• 法定药品分级: Investigational