2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C50H98NO9P — CID 165190268

IUPAC2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C50H98NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h21-22,47-48H,3-20,23-46,51H2,1-2H3,(H,53,54)(H,55,56)/b22-21-
InChIKeyBLWYVAGNOUESEO-DQRAZIAOSA-N
MW888.31 g/mol
LogP14.88
Rot. Bonds50

About 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165190268) has the molecular formula C50H98NO9P and a molecular weight of 888.31 g/mol. Its IUPAC name is 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID165190268
Molecular FormulaC50H98NO9P
Molecular Weight888.31 g/mol
Exact Mass887.70
IUPAC Name2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C50H98NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h21-22,47-48H,3-20,23-46,51H2,1-2H3,(H,53,54)(H,55,56)/b22-21-
InChIKeyBLWYVAGNOUESEO-DQRAZIAOSA-N
XLogP14.88
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.31
LogP ≤ 514.88
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-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
CID 165332076
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-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165190268) is 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is BLWYVAGNOUESEO-DQRAZIAOSA-N. The full InChI is InChI=1S/C50H98NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-49(52)60-47(45-58-61(55,56)59-46-48(51)50(53)54)44-57-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h21-22,47-48H,3-20,23-46,51H2,1-2H3,(H,53,54)(H,55,56)/b22-21-.
What are the key properties of 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 888.31 g/mol, XLogP of 14.88, 50 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165190268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).