C53H97NNaO11P — CID 75250409

IUPAC—
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCCCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+]
InChIInChI=1S/C53H98NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-35-39-43-52(58)62-47-49(65-53(59)44-40-36-32-26-24-22-20-18-16-14-12-10-8-6-4-2)48-64-66(60,61)63-46-45-54-50(55)41-37-33-29-27-28-30-34-38-42-51(56)57;/h17-20,49H,3-16,21-48H2,1-2H3,(H,54,55)(H,56,57)(H,60,61);/q;+1/p-1
InChIKeyAHHCDNFLXOEQMC-UHFFFAOYSA-M
MW978.32 g/mol
LogP11.12
Rot. Bonds51

About

(PubChem CID 75250409) has the molecular formula C53H97NNaO11P and a molecular weight of 978.32 g/mol.

Molecular Properties

Compound Name
PubChem CID75250409
Molecular FormulaC53H97NNaO11P
Molecular Weight978.32 g/mol
Exact Mass977.67
IUPAC Name—
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCCCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+]
InChIInChI=1S/C53H98NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-35-39-43-52(58)62-47-49(65-53(59)44-40-36-32-26-24-22-20-18-16-14-12-10-8-6-4-2)48-64-66(60,61)63-46-45-54-50(55)41-37-33-29-27-28-30-34-38-42-51(56)57;/h17-20,49H,3-16,21-48H2,1-2H3,(H,54,55)(H,56,57)(H,60,61);/q;+1/p-1
InChIKeyAHHCDNFLXOEQMC-UHFFFAOYSA-M
XLogP11.12
TPSA177.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.32
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
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
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
CID 11263066
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 59984017
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
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
CID 171370965
CID 171370965
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

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 75250409) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCCCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+].
What is the InChIKey of ?
The InChIKey is AHHCDNFLXOEQMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H98NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-35-39-43-52(58)62-47-49(65-53(59)44-40-36-32-26-24-22-20-18-16-14-12-10-8-6-4-2)48-64-66(60,61)63-46-45-54-50(55)41-37-33-29-27-28-30-34-38-42-51(56)57;/h17-20,49H,3-16,21-48H2,1-2H3,(H,54,55)(H,56,57)(H,60,61);/q;+1/p-1.
What are the key properties of ?
has a molecular weight of 978.32 g/mol, XLogP of 11.12, 51 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 75250409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).