disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate

C29H54NNa2O9P — CID 59520971

IUPACdisodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C29H56NO9P.2Na/c1-3-4-5-6-7-12-16-19-22-29(33)39-27(25-38-40(34,35)36)24-37-28(32)21-18-15-13-10-8-9-11-14-17-20-23-30-26(2)31;;/h27H,3-25H2,1-2H3,(H,30,31)(H2,34,35,36);;/q;2*+1/p-2/t27-;;/m0../s1
InChIKeyGPGPQUHKKGIHQD-LPCSYZHESA-L
MW637.70 g/mol
LogP-0.75
Rot. Bonds28

About disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate

disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate (PubChem CID 59520971) has the molecular formula C29H54NNa2O9P and a molecular weight of 637.70 g/mol. Its IUPAC name is disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
PubChem CID59520971
Molecular FormulaC29H54NNa2O9P
Molecular Weight637.70 g/mol
Exact Mass637.33
IUPAC Namedisodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C29H56NO9P.2Na/c1-3-4-5-6-7-12-16-19-22-29(33)39-27(25-38-40(34,35)36)24-37-28(32)21-18-15-13-10-8-9-11-14-17-20-23-30-26(2)31;;/h27H,3-25H2,1-2H3,(H,30,31)(H2,34,35,36);;/q;2*+1/p-2/t27-;;/m0../s1
InChIKeyGPGPQUHKKGIHQD-LPCSYZHESA-L
XLogP-0.75
TPSA154.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.70
LogP ≤ 5-0.75
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

disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 59522042
disodium;[(2R)-3-(12-acetamidododecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 140555851
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 59521533
[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522107
[(2S)-3-phosphonooxy-2-undecanoyloxypropyl] 14-acetamidotetradecanoate
CID 59521868
[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521689
[(2R)-1-(12-acetamidododecanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 89019846
[(2R)-1-(8-acetamidooctanoyloxy)-3-phosphonooxypropan-2-yl] decanoate
CID 59520756
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] 13-acetamidotridecanoate
CID 59521695
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate (CID 59520971) is disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate is CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate?
The InChIKey is GPGPQUHKKGIHQD-LPCSYZHESA-L. The full InChI is InChI=1S/C29H56NO9P.2Na/c1-3-4-5-6-7-12-16-19-22-29(33)39-27(25-38-40(34,35)36)24-37-28(32)21-18-15-13-10-8-9-11-14-17-20-23-30-26(2)31;;/h27H,3-25H2,1-2H3,(H,30,31)(H2,34,35,36);;/q;2*+1/p-2/t27-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate has a molecular weight of 637.70 g/mol, XLogP of -0.75, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 59520971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).