disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate

C34H63Na2O9PS — CID 59522191

IUPACdisodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C34H65O9PS.2Na/c1-3-4-5-6-7-8-14-18-21-24-27-34(37)43-32(30-42-44(38,39)40)29-41-33(36)26-23-20-17-15-12-10-9-11-13-16-19-22-25-28-45-31(2)35;;/h32H,3-30H2,1-2H3,(H2,38,39,40);;/q;2*+1/p-2/t32-;;/m0../s1
InChIKeyBOQBJMUOWRTMLB-GDCSGTLQSA-L
MW724.89 g/mol
LogP2.35
Rot. Bonds33

About disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate

disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate (PubChem CID 59522191) has the molecular formula C34H63Na2O9PS and a molecular weight of 724.89 g/mol. Its IUPAC name is disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
PubChem CID59522191
Molecular FormulaC34H63Na2O9PS
Molecular Weight724.89 g/mol
Exact Mass724.37
IUPAC Namedisodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C34H65O9PS.2Na/c1-3-4-5-6-7-8-14-18-21-24-27-34(37)43-32(30-42-44(38,39)40)29-41-33(36)26-23-20-17-15-12-10-9-11-13-16-19-22-25-28-45-31(2)35;;/h32H,3-30H2,1-2H3,(H2,38,39,40);;/q;2*+1/p-2/t32-;;/m0../s1
InChIKeyBOQBJMUOWRTMLB-GDCSGTLQSA-L
XLogP2.35
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.89
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 160909307
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522015
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520840
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520923
[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 173477906
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 16-acetylsulfanylhexadecanoate
CID 59521504
[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
CID 59522011
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 15-acetylsulfanylpentadecanoate
CID 59521215
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 10940978
[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate
CID 89019843

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate (CID 59522191) is disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate is CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate?
The InChIKey is BOQBJMUOWRTMLB-GDCSGTLQSA-L. The full InChI is InChI=1S/C34H65O9PS.2Na/c1-3-4-5-6-7-8-14-18-21-24-27-34(37)43-32(30-42-44(38,39)40)29-41-33(36)26-23-20-17-15-12-10-9-11-13-16-19-22-25-28-45-31(2)35;;/h32H,3-30H2,1-2H3,(H2,38,39,40);;/q;2*+1/p-2/t32-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate has a molecular weight of 724.89 g/mol, XLogP of 2.35, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate is sourced from PubChem (CID 59522191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).