2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H80NO9P — CID 165314809

IUPAC2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18-20,39-40H,3-15,17,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/b18-16-,20-19-
InChIKeyWGLJPFUTFNFWHM-FRKBGCJLSA-N
MW774.07 g/mol
LogP11.54
Rot. Bonds41

About 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165314809) has the molecular formula C42H80NO9P and a molecular weight of 774.07 g/mol. Its IUPAC name is 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID165314809
Molecular FormulaC42H80NO9P
Molecular Weight774.07 g/mol
Exact Mass773.56
IUPAC Name2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18-20,39-40H,3-15,17,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/b18-16-,20-19-
InChIKeyWGLJPFUTFNFWHM-FRKBGCJLSA-N
XLogP11.54
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.07
LogP ≤ 511.54
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-[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-[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)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165314809) is 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is WGLJPFUTFNFWHM-FRKBGCJLSA-N. The full InChI is InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h16,18-20,39-40H,3-15,17,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/b18-16-,20-19-.
What are the key properties of 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?
2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 774.07 g/mol, XLogP of 11.54, 41 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)-heptadec-9-enoyl]oxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165314809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).