bis((2R,3R)-2,3-dihydroxybutanedioic acid); methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

• ChemBase编号: 313204
• 分子式: C53H66N4O20
• 平均质量: 1079.10594
• 单一同位素质量: 1078.42704053
• SMILES: c1(c(cc2c(c1)[C@@]13[C@@H](N2C)[C@]([C@@H]([C@]2([C@@H]1N(CC=C2)CC3)CC)OC(=O)C)(C(=O)OC)O)OC)[C@]1(CC2C=C(CN(C2)Cc2c1[nH]c1c2cccc1)CC)C(=O)OC.C(=O)([C@@H]([C@H](C(=O)O)O)O)O.C(=O)([C@@H]([C@H](C(=O)O)O)O)O
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.OC(=O)[C@@H]([C@H](C(=O)O)O)O.CCC1=CC2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C
• InChI: InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28?,37-,38+,39+,42+,43+,44-,45-;2*1-,2-/m011/s1
• InChIKey: CILBMBUYJCWATM-NPJYPKOYSA-N

名称和登记号

名称

• IUPAC标准名: bis((2R,3R)-2,3-dihydroxybutanedioic acid); methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraene-10-carboxylate
• IUPAC传统名: bis(L(+)-tartaric acid); methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,12S)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^3,^1^1.0^4,^9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraene-10-carboxylate
• 别名: Vinorelbine Tartrate

登记号

• CAS号: 125317-39-7

理论计算性质

• Acid pKa: 10.868411
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.86895776
• LogD (pH = 7.4): 2.6344895
• Log P: 4.6482043
• 摩尔折射率: 216.9875 cm^3
• 极化性: 85.129105 Å^3
• 极化表面积: 133.87 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Microtubule Associated

产品相关信息

• 成盐信息: Salt