X3D

(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate

Created:2022-10-26
Last modified:  2023-03-22

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Chemical Details

Formal Charge0
Atom Count100
Chiral Atom Count1
Bond Count99
Aromatic Bond Count0
2D diagram of X3D

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Chemical Component Summary

Name(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
Systematic Name (OpenEye OEToolkits)[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tetradecanoate
FormulaC30 H60 N O8 P
Molecular Weight593.773
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI1.06 InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyInChI1.06 BMOFTHAXXFOIRF-NDEPHWFRSA-N

Related Resource References

Resource NameReference
PubChem 146680861