[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate

C53H105O8P — CID 138206831

IUPAC[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
InChIInChI=1S/C53H105O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-5-2/h51H,4-50H2,1-3H3,(H,56,57)
InChIKeyLWMASAGCXZEPPM-UHFFFAOYSA-N
MW901.39 g/mol
LogP17.80
Rot. Bonds52

About [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate

[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate (PubChem CID 138206831) has the molecular formula C53H105O8P and a molecular weight of 901.39 g/mol. Its IUPAC name is [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate.

Molecular Properties

Compound Name[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate
PubChem CID138206831
Molecular FormulaC53H105O8P
Molecular Weight901.39 g/mol
Exact Mass900.75
IUPAC Name[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
InChIInChI=1S/C53H105O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-5-2/h51H,4-50H2,1-3H3,(H,56,57)
InChIKeyLWMASAGCXZEPPM-UHFFFAOYSA-N
XLogP17.80
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.39
LogP ≤ 517.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexacosanoate
CID 138264912
[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 138293233
[1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138300655
[1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate
CID 138206003
[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate
CID 138196768
[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138220791
[(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 46891816
[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 138229836
[1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138316150
[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138197150
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138233693

Frequently Asked Questions

What is the IUPAC name of [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate?
The IUPAC name of [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate (CID 138206831) is [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate.
What is the SMILES notation for [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate?
The canonical SMILES for [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.
What is the InChIKey of [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate?
The InChIKey is LWMASAGCXZEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-5-2/h51H,4-50H2,1-3H3,(H,56,57).
What are the key properties of [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate?
[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate has a molecular weight of 901.39 g/mol, XLogP of 17.80, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 138206831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).