CLJ
Summary
| Name: | Calicheamicin alpha3I |
| Synonyms: | S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate |
| Formula: | C47 H59 I N2 O19 S4 |
| Formal charge: | 0 |
| Formula weight: | 1211.138 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)NC=6C(=O)CC5(O)C#CC=CC#CC(OC4OC(C(NOC3OC(C(SC(=O)c2c(c(I)c(OC1OC(C)C(O)C(OC)C1O)c(OC)c2OC)C)C(O)C3)C)C(O)C4O)C)C=6\C5=C/CSSSC |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(I)c(C)c(C(=O)S[C@H]3[C@@H](O)C[C@H](ON[C@@H]4[C@@H](C)O[C@@H](O[C@H]5C#C\C=C/C#C[C@]6(O)CC(=O)C(=C5\C6=C/CSSSC)NC(=O)OC)[C@H](O)[C@H]4O)O[C@@H]3C)c(OC)c2OC)[C@@H]1O |
| SMILES | CACTVS | 3.370 | CO[CH]1[CH](O)[CH](C)O[CH](Oc2c(I)c(C)c(C(=O)S[CH]3[CH](O)C[CH](ON[CH]4[CH](C)O[CH](O[CH]5C#CC=CC#C[C]6(O)CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)[CH](O)[CH]4O)O[CH]3C)c(OC)c2OC)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(c(c1I)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)C(=O)S[C@@H]3[C@H](O[C@H](C[C@@H]3O)ON[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C=C\C#C[C@@]\6(CC(=O)C(=C5/C6=C\CSSSC)NC(=O)OC)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(c(c(c1I)OC2C(C(C(C(O2)C)O)OC)O)OC)OC)C(=O)SC3C(OC(CC3O)ONC4C(OC(C(C4O)O)OC5C#CC=CC#CC6(CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C47H59IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25,27-28,32,34-37,40,42,44-45,50-51,53-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15+/t21-,22+,23-,25+,27+,28+,32-,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1 |
| InChIKey | InChI | 1.03 | LOIKQPQFDFXTOY-GZWKDLOHSA-N |
