[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate

C31H61O10P — CID 134782417

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C31H61O10P/c1-3-5-7-9-11-13-14-15-17-19-21-23-31(35)41-29(27-40-42(36,37)39-25-28(33)24-32)26-38-30(34)22-20-18-16-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,36,37)/t28-,29+/m0/s1
InChIKeyYSBKUYJIEVVSKV-URLMMPGGSA-N
MW624.79 g/mol
LogP7.16
Rot. Bonds31

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate (PubChem CID 134782417) has the molecular formula C31H61O10P and a molecular weight of 624.79 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate
PubChem CID134782417
Molecular FormulaC31H61O10P
Molecular Weight624.79 g/mol
Exact Mass624.40
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C31H61O10P/c1-3-5-7-9-11-13-14-15-17-19-21-23-31(35)41-29(27-40-42(36,37)39-25-28(33)24-32)26-38-30(34)22-20-18-16-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,36,37)/t28-,29+/m0/s1
InChIKeyYSBKUYJIEVVSKV-URLMMPGGSA-N
XLogP7.16
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 57.16
H-Bond Donors ≤ 53
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

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate (CID 134782417) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate?
The InChIKey is YSBKUYJIEVVSKV-URLMMPGGSA-N. The full InChI is InChI=1S/C31H61O10P/c1-3-5-7-9-11-13-14-15-17-19-21-23-31(35)41-29(27-40-42(36,37)39-25-28(33)24-32)26-38-30(34)22-20-18-16-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,36,37)/t28-,29+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate has a molecular weight of 624.79 g/mol, XLogP of 7.16, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 134782417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).