[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate

C45H91O9P — CID 52927305

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43-44,46-47H,3-42H2,1-2H3,(H,49,50)/t43-,44+/m0/s1
InChIKeyBTFLBUBJSUJVRE-JCGOJSMZSA-N
MW807.19 g/mol
LogP13.09
Rot. Bonds46

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate (PubChem CID 52927305) has the molecular formula C45H91O9P and a molecular weight of 807.19 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
PubChem CID52927305
Molecular FormulaC45H91O9P
Molecular Weight807.19 g/mol
Exact Mass806.64
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H91O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43-44,46-47H,3-42H2,1-2H3,(H,49,50)/t43-,44+/m0/s1
InChIKeyBTFLBUBJSUJVRE-JCGOJSMZSA-N
XLogP13.09
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.19
LogP ≤ 513.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
CID 165232909
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl] heptadecanoate
CID 165251242
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate
CID 75960225
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
CID 165335136
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165181796
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] pentadecanoate
CID 165317194
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-dodecoxypropan-2-yl] tetracosanoate
CID 165332163
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] decanoate
CID 165310978
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] pentadecanoate
CID 165335772
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] icosanoate
CID 52927333
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 165286600
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] hexacosanoate
CID 165311895

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate (CID 52927305) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?
The InChIKey is BTFLBUBJSUJVRE-JCGOJSMZSA-N. The full InChI is InChI=1S/C45H91O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43-44,46-47H,3-42H2,1-2H3,(H,49,50)/t43-,44+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate has a molecular weight of 807.19 g/mol, XLogP of 13.09, 46 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 52927305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).