[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate

C57H107NO9P- — CID 86289463

IUPAC[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b27-25-,28-26-/t54-/m1/s1
InChIKeyRSIZIZJZWMQYBR-MCBYAYSZSA-M
MW981.45 g/mol
LogP16.62
Rot. Bonds54

About [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate (PubChem CID 86289463) has the molecular formula C57H107NO9P- and a molecular weight of 981.45 g/mol. Its IUPAC name is [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
PubChem CID86289463
Molecular FormulaC57H107NO9P-
Molecular Weight981.45 g/mol
Exact Mass980.77
IUPAC Name[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b27-25-,28-26-/t54-/m1/s1
InChIKeyRSIZIZJZWMQYBR-MCBYAYSZSA-M
XLogP16.62
TPSA140.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.45
LogP ≤ 516.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 59984017
CID 75250409
CID 75250409
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
CID 11263066
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
CID 75250396
2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol
CID 131738208
2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate?
The IUPAC name of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate (CID 86289463) is [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate.
What is the SMILES notation for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate?
The canonical SMILES for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate?
The InChIKey is RSIZIZJZWMQYBR-MCBYAYSZSA-M. The full InChI is InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b27-25-,28-26-/t54-/m1/s1.
What are the key properties of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate?
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate has a molecular weight of 981.45 g/mol, XLogP of 16.62, 54 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate is sourced from PubChem (CID 86289463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).