[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate

C45H89O10P — CID 52926972

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C45H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,50,51)/t42-,43+/m0/s1
InChIKeyWOLNDOPEWLEQPA-WZYYJWNZSA-N
MW821.17 g/mol
LogP12.62
Rot. Bonds45

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate (PubChem CID 52926972) has the molecular formula C45H89O10P and a molecular weight of 821.17 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
PubChem CID52926972
Molecular FormulaC45H89O10P
Molecular Weight821.17 g/mol
Exact Mass820.62
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C45H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,50,51)/t42-,43+/m0/s1
InChIKeyWOLNDOPEWLEQPA-WZYYJWNZSA-N
XLogP12.62
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.17
LogP ≤ 512.62
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
[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
[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
CID 134756947

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate (CID 52926972) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
The InChIKey is WOLNDOPEWLEQPA-WZYYJWNZSA-N. The full InChI is InChI=1S/C45H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,50,51)/t42-,43+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate has a molecular weight of 821.17 g/mol, XLogP of 12.62, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate is sourced from PubChem (CID 52926972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).