disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate

C34H64NNa2O9P — CID 59521533

IUPACdisodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C34H66NO9P.2Na/c1-3-4-5-6-7-8-9-11-15-18-21-24-27-34(38)44-32(30-43-45(39,40)41)29-42-33(37)26-23-20-17-14-12-10-13-16-19-22-25-28-35-31(2)36;;/h32H,3-30H2,1-2H3,(H,35,36)(H2,39,40,41);;/q;2*+1/p-2/t32-;;/m0../s1
InChIKeyGSOFEEAUYGARBK-GDCSGTLQSA-L
MW707.84 g/mol
LogP1.20
Rot. Bonds33

About disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate

disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate (PubChem CID 59521533) has the molecular formula C34H64NNa2O9P and a molecular weight of 707.84 g/mol. Its IUPAC name is disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
PubChem CID59521533
Molecular FormulaC34H64NNa2O9P
Molecular Weight707.84 g/mol
Exact Mass707.41
IUPAC Namedisodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C34H66NO9P.2Na/c1-3-4-5-6-7-8-9-11-15-18-21-24-27-34(38)44-32(30-43-45(39,40)41)29-42-33(37)26-23-20-17-14-12-10-13-16-19-22-25-28-35-31(2)36;;/h32H,3-30H2,1-2H3,(H,35,36)(H2,39,40,41);;/q;2*+1/p-2/t32-;;/m0../s1
InChIKeyGSOFEEAUYGARBK-GDCSGTLQSA-L
XLogP1.20
TPSA154.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.84
LogP ≤ 51.20
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;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
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
[(2S)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522107
[(2S)-3-phosphonooxy-2-undecanoyloxypropyl] 14-acetamidotetradecanoate
CID 59521868
[(2R)-1-(12-acetamidododecanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 89019846
[(2R)-1-(9-acetamidononanoyloxy)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521689
[(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-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate (CID 59521533) is disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate is CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCNC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
The InChIKey is GSOFEEAUYGARBK-GDCSGTLQSA-L. The full InChI is InChI=1S/C34H66NO9P.2Na/c1-3-4-5-6-7-8-9-11-15-18-21-24-27-34(38)44-32(30-43-45(39,40)41)29-42-33(37)26-23-20-17-14-12-10-13-16-19-22-25-28-35-31(2)36;;/h32H,3-30H2,1-2H3,(H,35,36)(H2,39,40,41);;/q;2*+1/p-2/t32-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate has a molecular weight of 707.84 g/mol, XLogP of 1.20, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate is sourced from PubChem (CID 59521533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).