[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate

C47H95O9P — CID 165232909

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H95O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53-43-46(44-55-57(51,52)54-42-45(49)41-48)56-47(50)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h45-46,48-49H,3-44H2,1-2H3,(H,51,52)
InChIKeyIZVXVRRIMMQEQU-UHFFFAOYSA-N
MW835.24 g/mol
LogP13.88
Rot. Bonds48

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate (PubChem CID 165232909) has the molecular formula C47H95O9P and a molecular weight of 835.24 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
PubChem CID165232909
Molecular FormulaC47H95O9P
Molecular Weight835.24 g/mol
Exact Mass834.67
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H95O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53-43-46(44-55-57(51,52)54-42-45(49)41-48)56-47(50)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h45-46,48-49H,3-44H2,1-2H3,(H,51,52)
InChIKeyIZVXVRRIMMQEQU-UHFFFAOYSA-N
XLogP13.88
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.24
LogP ≤ 513.88
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-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
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52927305
[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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate (CID 165232909) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate?
The InChIKey is IZVXVRRIMMQEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53-43-46(44-55-57(51,52)54-42-45(49)41-48)56-47(50)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h45-46,48-49H,3-44H2,1-2H3,(H,51,52).
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate has a molecular weight of 835.24 g/mol, XLogP of 13.88, 48 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 165232909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).