methyl (1S,9R,10S,11R,12R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

• ChemBase编号: 166620
• 分子式: C45H56N4O9
• 平均质量: 796.94754
• 单一同位素质量: 796.40472939
• SMILES: c1(c(cc2c(c1)[C@@]13[C@@H](N2)[C@]([C@@H]([C@]2(C1N(CC3)CC=C2)CC)OC(=O)C)(C(=O)OC)O)OC)[C@@]1(c2c(c3c([nH]2)cccc3)CCN2C[C@](C[C@H](C1)C2)(O)CC)C(=O)OC
• Canonical SMILES: COc1cc2N[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1C4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
• InChI: InChI=1S/C45H56N4O9/c1-7-41(53)22-27-23-44(39(51)56-5,35-29(14-18-48(24-27)25-41)28-12-9-10-13-32(28)46-35)31-20-30-33(21-34(31)55-4)47-36-43(30)16-19-49-17-11-15-42(8-2,37(43)49)38(58-26(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,27,36-38,46-47,53-54H,7-8,14,16-19,22-25H2,1-6H3/t27?,36-,37?,38-,41+,42-,43+,44+,45+/m1/s1
• InChIKey: OBEIXXHHUOSBLA-BOGQXVNPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,9R,10S,11R,12R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-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: methyl (1S,9R,10S,11R,12R)-11-(acetyloxy)-12-ethyl-4-[(1S,13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^4,^1^2.0^5,^1^0]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-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: 1-Demethyl-vincaleukoblastine; N-Deformylleurocristine; N-Deformylvincristine; N-Desmethyl Vinblastine

登记号

• CAS号: 18172-50-4
• PubChem SID: 162260753
• PubChem CID: 71315803

理论计算性质

• Acid pKa: 10.877347
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.2479696
• LogD (pH = 7.4): 1.243883
• Log P: 3.5478795
• 摩尔折射率: 218.1858 cm^3
• 极化性: 85.92628 Å^3
• 极化表面积: 162.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off- White Solid
• 熔点: 186-188°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D296760

Impurity C.