methyl (9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,16R,17S)-17-ethyl-16,17-dihydroxy-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: 171445
• 分子式: C46H56N4O11
• 平均质量: 840.95704
• 单一同位素质量: 840.39455863
• SMILES: C123[C@@H]4[C@]([C@@H]([C@](C(=O)OC)([C@@H]3N(c3c2cc([C@@]2(c5c(c6c([nH]5)cccc6)CCN5C[C@]([C@@H]([C@@H](C2)C5)O)(CC)O)C(=O)OC)c(c3)OC)C=O)O)OC(=O)C)(C=CCN4CC1)CC
• Canonical SMILES: O=CN1c2cc(OC)c(cc2C23[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@@]([C@@H]2O)(O)CC)C(=O)OC
• InChI: InChI=1S/C46H56N4O11/c1-7-42-15-11-17-49-19-16-44(37(42)49)30-20-31(34(58-4)21-33(30)50(25-51)38(44)46(57,41(55)60-6)39(42)61-26(3)52)45(40(54)59-5)22-27-23-48(24-43(56,8-2)36(27)53)18-14-29-28-12-9-10-13-32(28)47-35(29)45/h9-13,15,20-21,25,27,36-39,47,53,56-57H,7-8,14,16-19,22-24H2,1-6H3/t27-,36+,37-,38+,39-,42+,43-,44?,45-,46-/m0/s1
• InChIKey: RSSDLUSJZSSBLJ-LCQKUDJUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,16R,17S)-17-ethyl-16,17-dihydroxy-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: methyl (9R,10S,11S,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1S,13S,15S,16R,17S)-17-ethyl-16,17-dihydroxy-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: 3-Hydroxy-N-formyl Leurosidine

登记号

• PubChem SID: 164227355
• PubChem CID: 71749415

理论计算性质

• Acid pKa: 10.846331
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -3.0361779
• LogD (pH = 7.4): 0.502915
• Log P: 2.0948322
• 摩尔折射率: 222.7431 cm^3
• 极化性: 88.47651 Å^3
• 极化表面积: 191.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H995680

A derivative of Leurosidine, an antitumor alkaloid.