2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid

C44H86NO9P — CID 165332076

IUPAC2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/b19-17-
InChIKeyYXHJUGVCZOPRFS-ZPHPHTNESA-N
MW804.14 g/mol
LogP12.54
Rot. Bonds44

About 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 165332076) has the molecular formula C44H86NO9P and a molecular weight of 804.14 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID165332076
Molecular FormulaC44H86NO9P
Molecular Weight804.14 g/mol
Exact Mass803.60
IUPAC Name2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/b19-17-
InChIKeyYXHJUGVCZOPRFS-ZPHPHTNESA-N
XLogP12.54
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.14
LogP ≤ 512.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165284238
2-amino-3-[[3-[(Z)-hexacos-15-enoxy]-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165294342
2-amino-3-[[2-decanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165189950
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165190268
2-amino-3-[[3-hexacosoxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165330066
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926095
2-amino-3-[[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165260958
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-icosoxypropoxy]phosphoryl]oxypropanoic acid
CID 52926149
2-amino-3-[[2-docosanoyloxy-3-[(Z)-henicos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165180902
2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 165314809
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165238130
2-amino-3-[hydroxy-[2-[(Z)-tetracos-13-enoyl]oxy-3-tricosoxypropoxy]phosphoryl]oxypropanoic acid
CID 165305157

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid (CID 165332076) is 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is YXHJUGVCZOPRFS-ZPHPHTNESA-N. The full InChI is InChI=1S/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/b19-17-.
What are the key properties of 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid?
2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 804.14 g/mol, XLogP of 12.54, 44 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165332076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).