1K1

[(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate

Created:2021-06-29
Last modified:  2022-06-22

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Chemical Details

Formal Charge0
Atom Count149
Chiral Atom Count3
Bond Count148
Aromatic Bond Count0
2D diagram of 1K1

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Chemical Component Summary

Name[(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate
Systematic Name (OpenEye OEToolkits)[(2~{R})-1-[[(2~{R})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate
FormulaC46 H89 N2 O11 P
Molecular Weight877.179
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)C(CCCCN)N)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)[C@H](CCCCN)N)O)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI1.03 InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1
InChIKeyInChI1.03 RAZCYGDQUBGNGD-FLVJYVQPSA-N

Related Resource References

Resource NameReference
PubChem 163410000