[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

C40H79O10P — CID 46891873

IUPAC[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37?,38-/m1/s1
InChIKeyZBVHXVKEMAIWQQ-YWIOZPJLSA-N
MW751.04 g/mol
LogP10.67
Rot. Bonds40

About [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate

[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate (PubChem CID 46891873) has the molecular formula C40H79O10P and a molecular weight of 751.04 g/mol. Its IUPAC name is [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
PubChem CID46891873
Molecular FormulaC40H79O10P
Molecular Weight751.04 g/mol
Exact Mass750.54
IUPAC Name[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37?,38-/m1/s1
InChIKeyZBVHXVKEMAIWQQ-YWIOZPJLSA-N
XLogP10.67
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.04
LogP ≤ 510.67
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)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
The IUPAC name of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate (CID 46891873) is [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate.
What is the SMILES notation for [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
The canonical SMILES for [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
The InChIKey is ZBVHXVKEMAIWQQ-YWIOZPJLSA-N. The full InChI is InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37?,38-/m1/s1.
What are the key properties of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate?
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate has a molecular weight of 751.04 g/mol, XLogP of 10.67, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate is sourced from PubChem (CID 46891873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).