ZIO

(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSIDE

Created: 2006-07-13
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count109
Chiral Atom Count18
Bond Count112
Aromatic Bond Count0
2D diagram of ZIO
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Chemical Component Summary

Name(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSIDE
SynonymsOLEANDOMYCIN
Systematic Name (OpenEye OEToolkits)(3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-2,11-dioxaspiro[2.13]hexadecane-10,16-dione
FormulaC35 H61 N O12
Molecular Weight687.858
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C4C(C)C(O)C(C)C(OC(=O)C(C(OC1OC(C(O)C(OC)C1)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC43OC3)C)C
SMILESCACTVS3.341CO[CH]1C[CH](O[CH](C)[CH]1O)O[CH]2[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[CH](C)C[C]4(CO4)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH]2C
SMILESOpenEye OEToolkits1.5.0CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C
Canonical SMILESCACTVS3.341 CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)N(C)C
InChIInChI1.03 InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35-/m0/s1
InChIKeyInChI1.03 RZPAKFUAFGMUPI-KGIGTXTPSA-N

Related Resource References

Resource NameReference
PubChem 5284598