sulfuric acid methyl (1R,9R,10S,11R,12R,19R)-11-[(2H3)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]-8-formyl-10-hydroxy-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: 179510
• 分子式: C46H58N4O14S
• 平均质量: 923.03612
• 单一同位素质量: 922.36702356
• SMILES: [C@@]123[C@H]([C@@]([C@@H]([C@]4([C@@H]1N(CC2)CC=C4)CC)OC(=O)C)(O)C(=O)OC)N(c1c3cc([C@@]2(c3c(c4c([nH]3)cccc4)CCN3C[C@@](C[C@H](C2)C3)(CC)O)C(=O)OC)c(c1)OC)C=O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC
• InChI: InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
• InChIKey: AQTQHPDCURKLKT-JKDPCDLQSA-N

名称和登记号

名称

• IUPAC标准名: sulfuric acid methyl (1R,9R,10S,11R,12R,19R)-11-[(^2H₃)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]-8-formyl-10-hydroxy-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: sulfuric acid methyl (1R,9R,10S,11R,12R,19R)-11-[(^2H₃)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]-8-formyl-10-hydroxy-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: 22-Oxovincaleukoblastine-d3 Sulfate; Leurocristine-d3 Sulfate; Kyocristine-d3; Lilly 37231-d3; NSC 67574-d3; Novopharm-d3; Oncovin-d3; Onkovin-d3; VCR Sulfate-d3; Vincasar PFS-d3; Vincrisul-d3; Vincristine-d3 Sulfate

登记号

• PubChem SID: 164235420
• PubChem CID: 71752955

理论计算性质

• Acid pKa: 10.849017
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.3829613
• LogD (pH = 7.4): 1.1448158
• Log P: 3.128179
• 摩尔折射率: 221.4804 cm^3
• 极化性: 87.836975 Å^3
• 极化表面积: 171.17 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: Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: >200°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - V314253

Labelled Vincristine. An antitumor alkaloid isolated from Vinca rosea Linn. An antineoplastic.

参考文献

• Burns, J.H., et al.: Anal. Profiles Drug Subs., 1, 463 (1972)
• Owellen, D., et al.: J. Med. Chem., 15, 894 (1972)