[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate

C33H65O10P — CID 172653975

IUPAC[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C33H65O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,38,39)/t30-,31+/m1/s1
InChIKeyMGIAWSNIPUIBKV-JSOSNVBQSA-N
MW652.85 g/mol
LogP7.94
Rot. Bonds33

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

[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate (PubChem CID 172653975) has the molecular formula C33H65O10P and a molecular weight of 652.85 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
PubChem CID172653975
Molecular FormulaC33H65O10P
Molecular Weight652.85 g/mol
Exact Mass652.43
IUPAC Name[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C33H65O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,38,39)/t30-,31+/m1/s1
InChIKeyMGIAWSNIPUIBKV-JSOSNVBQSA-N
XLogP7.94
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 57.94
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 [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
The IUPAC name of [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate (CID 172653975) is [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](O)CO.
What is the InChIKey of [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
The InChIKey is MGIAWSNIPUIBKV-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H65O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-33(37)43-31(29-42-44(38,39)41-27-30(35)26-34)28-40-32(36)24-22-20-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,38,39)/t30-,31+/m1/s1.
What are the key properties of [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate has a molecular weight of 652.85 g/mol, XLogP of 7.94, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 172653975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).