methyl (1R,9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-[(2H3)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-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

• ChemBase编号: 165996
• 分子式: C46H58N4O8
• 平均质量: 794.97472
• 单一同位素质量: 794.42546484
• SMILES: c12c([nH]c3c1CCN1C[C@@H](C[C@]3(C(=O)OC)c3c(cc4c(c3)[C@@]35[C@@H](N4C)[C@]([C@H]([C@]4([C@@H]3N(CC=C4)CC5)CC)OC(=O)C)(C(=O)OC)O)OC)C[C@@H](C1)CC)cccc2
• Canonical SMILES: CC[C@@H]1CN2CCc3c([C@@](C[C@@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1
• InChI: InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38-,39+,40-,43+,44+,45-,46-/m0/s1
• InChIKey: AGKYIOIIEPFTEV-PEOYMXTNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-[(^2H₃)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-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: methyl (1R,9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,15R,17S)-17-ethyl-13-[(^2H₃)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-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: (+)-20'-Deoxyleurosidine-d3; 20'-Deoxyleurosidine-d3; 4'-Deoxyleurosidine-d3; Deoxyvincaleukoblastine B-d3; 4'-Deoxyleurosidine-d3

登记号

• PubChem SID: 162260129
• PubChem CID: 71315502

理论计算性质

• Acid pKa: 10.872379
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.836696
• LogD (pH = 7.4): 2.5301697
• Log P: 5.1585565
• 摩尔折射率: 220.9695 cm^3
• 极化性: 87.13701 Å^3
• 极化表面积: 133.87 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; Dimethyl Sulfoxide; Methanol
• 外观: Yellow Green Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D243402

A derivative of Leurosidine, an antitumor alkaloid. Found in the aerial parts of C. ovalis.

参考文献

• Langlois, N. et al.; Helvetica Chimica Acta 63, 793 (1980)