disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate

C46H82NNa2O11P — CID 11263066

IUPACdisodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C46H84NO11P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(51)55-40-42(41-57-59(53,54)56-39-38-47-43(48)34-33-35-44(49)50)58-46(52)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,42H,3-16,21-41H2,1-2H3,(H,47,48)(H,49,50)(H,53,54);;/q;2*+1/p-2/b19-17-,20-18-;;
InChIKeyDAFRPBSJWXUAIG-AXMZSLBLSA-L
MW902.11 g/mol
LogP4.06
Rot. Bonds44

About disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate

disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate (PubChem CID 11263066) has the molecular formula C46H82NNa2O11P and a molecular weight of 902.11 g/mol. Its IUPAC name is disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
PubChem CID11263066
Molecular FormulaC46H82NNa2O11P
Molecular Weight902.11 g/mol
Exact Mass901.54
IUPAC Namedisodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C46H84NO11P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(51)55-40-42(41-57-59(53,54)56-39-38-47-43(48)34-33-35-44(49)50)58-46(52)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,42H,3-16,21-41H2,1-2H3,(H,47,48)(H,49,50)(H,53,54);;/q;2*+1/p-2/b19-17-,20-18-;;
InChIKeyDAFRPBSJWXUAIG-AXMZSLBLSA-L
XLogP4.06
TPSA180.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.11
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate with MolForge

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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
CID 75250409
CID 75250409
[(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
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
[(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-(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)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436

Frequently Asked Questions

What is the IUPAC name of disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate?
The IUPAC name of disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate (CID 11263066) is disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate.
What is the SMILES notation for disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate?
The canonical SMILES for disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate?
The InChIKey is DAFRPBSJWXUAIG-AXMZSLBLSA-L. The full InChI is InChI=1S/C46H84NO11P.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(51)55-40-42(41-57-59(53,54)56-39-38-47-43(48)34-33-35-44(49)50)58-46(52)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20,42H,3-16,21-41H2,1-2H3,(H,47,48)(H,49,50)(H,53,54);;/q;2*+1/p-2/b19-17-,20-18-;;.
What are the key properties of disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate?
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate has a molecular weight of 902.11 g/mol, XLogP of 4.06, 44 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate is sourced from PubChem (CID 11263066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).