[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate

C48H93O10P — CID 138259243

IUPAC[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(42-50)44-56-59(53,54)55-43-45(41-49)57-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,49-50H,3-16,18,20-44H2,1-2H3,(H,53,54)/b19-17-
InChIKeySCXPTKOOOLXZQR-ZPHPHTNESA-N
MW861.24 g/mol
LogP13.57
Rot. Bonds47

About [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138259243) has the molecular formula C48H93O10P and a molecular weight of 861.24 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
PubChem CID138259243
Molecular FormulaC48H93O10P
Molecular Weight861.24 g/mol
Exact Mass860.65
IUPAC Name[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(42-50)44-56-59(53,54)55-43-45(41-49)57-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,49-50H,3-16,18,20-44H2,1-2H3,(H,53,54)/b19-17-
InChIKeySCXPTKOOOLXZQR-ZPHPHTNESA-N
XLogP13.57
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.24
LogP ≤ 513.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138165847
[1-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138143106
[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
CID 138228917
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate
CID 138306029
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138191780
[1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138146116
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138284798
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138172645
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138123234
[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] tricosanoate
CID 138289845
[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate
CID 138136413
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 138150191

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?
The IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 138259243) is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate.
What is the SMILES notation for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?
The canonical SMILES for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?
The InChIKey is SCXPTKOOOLXZQR-ZPHPHTNESA-N. The full InChI is InChI=1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(42-50)44-56-59(53,54)55-43-45(41-49)57-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,49-50H,3-16,18,20-44H2,1-2H3,(H,53,54)/b19-17-.
What are the key properties of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 861.24 g/mol, XLogP of 13.57, 47 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138259243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).