[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate

C34H65O9PS — CID 59522011

IUPAC[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCSC(C)=O)COP(=O)(O)O
InChIInChI=1S/C34H65O9PS/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-34(37)43-32(30-42-44(38,39)40)29-41-33(36)26-23-20-17-14-12-13-16-19-22-25-28-45-31(2)35/h32H,3-30H2,1-2H3,(H2,38,39,40)/t32-/m1/s1
InChIKeyDODNDVRKLHJMBP-JGCGQSQUSA-N
MW680.93 g/mol
LogP9.60
Rot. Bonds33

About [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate

[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate (PubChem CID 59522011) has the molecular formula C34H65O9PS and a molecular weight of 680.93 g/mol. Its IUPAC name is [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
PubChem CID59522011
Molecular FormulaC34H65O9PS
Molecular Weight680.93 g/mol
Exact Mass680.41
IUPAC Name[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCSC(C)=O)COP(=O)(O)O
InChIInChI=1S/C34H65O9PS/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-34(37)43-32(30-42-44(38,39)40)29-41-33(36)26-23-20-17-14-12-13-16-19-22-25-28-45-31(2)35/h32H,3-30H2,1-2H3,(H2,38,39,40)/t32-/m1/s1
InChIKeyDODNDVRKLHJMBP-JGCGQSQUSA-N
XLogP9.60
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 16-acetylsulfanylhexadecanoate
CID 59521504
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 15-acetylsulfanylpentadecanoate
CID 59521215
[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 173477906
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520923
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-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate (CID 59522011) is [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCSC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate?
The InChIKey is DODNDVRKLHJMBP-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H65O9PS/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-34(37)43-32(30-42-44(38,39)40)29-41-33(36)26-23-20-17-14-12-13-16-19-22-25-28-45-31(2)35/h32H,3-30H2,1-2H3,(H2,38,39,40)/t32-/m1/s1.
What are the key properties of [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate?
[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate has a molecular weight of 680.93 g/mol, XLogP of 9.60, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59522011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).