disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate

C25H45Na2O9PS — CID 59522015

IUPACdisodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C25H47O9PS.2Na/c1-3-4-5-6-7-8-12-15-18-25(28)34-23(21-33-35(29,30)31)20-32-24(27)17-14-11-9-10-13-16-19-36-22(2)26;;/h23H,3-21H2,1-2H3,(H2,29,30,31);;/q;2*+1/p-2/t23-;;/m0../s1
InChIKeyAEDOHXKCALQXEG-IFUPQEAVSA-L
MW598.65 g/mol
LogP-1.16
Rot. Bonds24

About disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate

disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate (PubChem CID 59522015) has the molecular formula C25H45Na2O9PS and a molecular weight of 598.65 g/mol. Its IUPAC name is disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
PubChem CID59522015
Molecular FormulaC25H45Na2O9PS
Molecular Weight598.65 g/mol
Exact Mass598.23
IUPAC Namedisodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C25H47O9PS.2Na/c1-3-4-5-6-7-8-12-15-18-25(28)34-23(21-33-35(29,30)31)20-32-24(27)17-14-11-9-10-13-16-19-36-22(2)26;;/h23H,3-21H2,1-2H3,(H2,29,30,31);;/q;2*+1/p-2/t23-;;/m0../s1
InChIKeyAEDOHXKCALQXEG-IFUPQEAVSA-L
XLogP-1.16
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 5-1.16
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-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
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] 15-acetylsulfanylpentadecanoate
CID 59521215
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 16-acetylsulfanylhexadecanoate
CID 59521504
[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
CID 59522011
[(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-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate (CID 59522015) is disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate is CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate?
The InChIKey is AEDOHXKCALQXEG-IFUPQEAVSA-L. The full InChI is InChI=1S/C25H47O9PS.2Na/c1-3-4-5-6-7-8-12-15-18-25(28)34-23(21-33-35(29,30)31)20-32-24(27)17-14-11-9-10-13-16-19-36-22(2)26;;/h23H,3-21H2,1-2H3,(H2,29,30,31);;/q;2*+1/p-2/t23-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate has a molecular weight of 598.65 g/mol, XLogP of -1.16, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 59522015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).