methyl (1S,9R,10S,11R,12R,19R)-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]-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

• ChemBase编号: 166271
• 分子式: C43H54N4O8
• 平均质量: 754.91086
• 单一同位素质量: 754.39416471
• SMILES: [C@@]123[C@H]([C@@]([C@@H]([C@]4([C@@H]1N(CC2)CC=C4)CC)O)(O)C(=O)OC)Nc1c3cc([C@@]2(c3c(c4c([nH]3)cccc4)CCN3C[C@@](C[C@H](C2)C3)(CC)O)C(=O)OC)c(c1)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)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)O)(CC)C=CC1
• InChI: InChI=1S/C43H54N4O8/c1-6-39(51)21-25-22-42(37(49)54-4,33-27(13-17-46(23-25)24-39)26-11-8-9-12-30(26)44-33)29-19-28-31(20-32(29)53-3)45-34-41(28)15-18-47-16-10-14-40(7-2,35(41)47)36(48)43(34,52)38(50)55-5/h8-12,14,19-20,25,34-36,44-45,48,51-52H,6-7,13,15-18,21-24H2,1-5H3/t25-,34-,35+,36-,39+,40-,41+,42+,43+/m1/s1
• InChIKey: VOZLTEFTENESPM-YGCSSCDKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,9R,10S,11R,12R,19R)-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]-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• IUPAC传统名: methyl (1S,9R,10S,11R,12R,19R)-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]-10,11-dihydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• 别名: O4-Deacetyl-1-demethyl-vincaleukoblastine Disulfate Salt; Desacetyl Desformyl Vincristine Disulfate Salt; N-Desformyl-4-desacetyl Vincristine Disulfate Salt

登记号

• PubChem SID: 162260404
• PubChem CID: 71315664

理论计算性质

• Acid pKa: 10.907792
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -2.515115
• LogD (pH = 7.4): 1.001001
• Log P: 3.106754
• 摩尔折射率: 209.0343 cm^3
• 极化性: 82.090385 Å^3
• 极化表面积: 156.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: >150°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D289930

Derivative of an antitumor alkaloid

参考文献

• Thimmaiah, K., et al.: Microchem. J., 41, 183 (1990)