2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate

C46H89NO9P- — CID 158908155

IUPAC2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90NO9P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(49)53-41-43(42-55-57(51,52)54-40-39-47-44(48)36-9-6-3)56-46(50)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h43H,4-42H2,1-3H3,(H,47,48)(H,51,52)/p-1
InChIKeyJGHQGMRKSOWGPW-UHFFFAOYSA-M
MW831.19 g/mol
LogP12.77
Rot. Bonds45

About 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate

2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate (PubChem CID 158908155) has the molecular formula C46H89NO9P- and a molecular weight of 831.19 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
PubChem CID158908155
Molecular FormulaC46H89NO9P-
Molecular Weight831.19 g/mol
Exact Mass830.63
IUPAC Name2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90NO9P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(49)53-41-43(42-55-57(51,52)54-40-39-47-44(48)36-9-6-3)56-46(50)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h43H,4-42H2,1-3H3,(H,47,48)(H,51,52)/p-1
InChIKeyJGHQGMRKSOWGPW-UHFFFAOYSA-M
XLogP12.77
TPSA140.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.19
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
CID 75250396
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
[(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
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate (CID 158908155) is 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate?
The InChIKey is JGHQGMRKSOWGPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H90NO9P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(49)53-41-43(42-55-57(51,52)54-40-39-47-44(48)36-9-6-3)56-46(50)38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h43H,4-42H2,1-3H3,(H,47,48)(H,51,52)/p-1.
What are the key properties of 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate?
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate has a molecular weight of 831.19 g/mol, XLogP of 12.77, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate is sourced from PubChem (CID 158908155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).