CCI

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Summary

Name:CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
Formula:C38 H61 I N2 O17 S
Formal charge:0
Molecular weight:976.864 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-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 OEToolkits1.7.6S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxy-oxan-2-yl]oxy-6-methoxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Ic2c(c(c(OC)c(OC)c2OC1OC(C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC5C(O)C(OC4OCC(NCC)C(OC)C4)C(OC)OC5C)C
InChIInChI1.03InChI=1S/C38H61IN2O17S/c1-11-40-19-14-52-22(13-21(19)47-6)56-33-28(44)26(16(3)54-38(33)51-10)41-58-23-12-20(42)35(18(5)53-23)59-36(46)24-15(2)25(39)31(34(50-9)30(24)48-7)57-37-29(45)32(49-8)27(43)17(4)55-37/h16-23,26-29,32-33,35,37-38,40-45H,11-14H2,1-10H3/t16-,17+,18-,19+,20+,21+,22+,23+,26-,27+,28+,29-,32-,33-,35-,37+,38-/m1/s1
InChIKeyInChI1.03LLRIDSCDUGRTJE-MKLYLBDDSA-N
SMILES_CANONICALCACTVS3.370CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2OC
SMILESCACTVS3.370CCN[CH]1CO[CH](C[CH]1OC)O[CH]2[CH](O)[CH](NO[CH]3C[CH](O)[CH](SC(=O)c4c(C)c(I)c(O[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5O)c(OC)c4OC)[CH](C)O3)[CH](C)O[CH]2OC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC)C)NO[C@H]3C[C@@H]([C@@H]([C@H](O3)C)SC(=O)c4c(c(c(c(c4OC)OC)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC)O)I)C)O)O
SMILESOpenEye OEToolkits1.7.6CCNC1COC(CC1OC)OC2C(C(C(OC2OC)C)NOC3CC(C(C(O3)C)SC(=O)c4c(c(c(c(c4OC)OC)OC5C(C(C(C(O5)C)O)OC)O)I)C)O)O