CN6

(2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate

Created: 2008-04-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count108
Chiral Atom Count5
Bond Count107
Aromatic Bond Count0
2D diagram of CN6
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Chemical Component Summary

Name(2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
Systematic Name (OpenEye OEToolkits)[(2R)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-propyl] undecanoate
FormulaC31 H58 O17 P2
Molecular Weight764.73
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCC)COC(=O)CCCCCCCCCC)O)COC(=O)CC)CCC
SMILESCACTVS3.341CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CC)OC(=O)CCC)OC(=O)CCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CC)OC(=O)CCC)O)OC(=O)CCC
Canonical SMILESCACTVS3.341 CCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@H](O)CO[P@@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCC)O)OC(=O)CCC
InChIInChI1.03 InChI=1S/C31H58O17P2/c1-5-9-10-11-12-13-14-15-18-29(34)42-22-27(48-31(36)17-7-3)24-46-50(39,40)44-20-25(32)19-43-49(37,38)45-23-26(21-41-28(33)8-4)47-30(35)16-6-2/h25-27,32H,5-24H2,1-4H3,(H,37,38)(H,39,40)/t25-,26-,27-/m1/s1
InChIKeyInChI1.03 OCYQEYZGHKBQOW-ZONZVBGPSA-N

Related Resource References

Resource NameReference
PubChem 24779691