(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C41H78NO10P — CID 134739563

IUPAC(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C41H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h16,18,37-38H,3-15,17,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-16+/t37-,38+/m1/s1
InChIKeyIVFDQSWMLAYCDF-UGSZHRQNSA-N
MW776.05 g/mol
LogP10.90
Rot. Bonds40

About (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134739563) has the molecular formula C41H78NO10P and a molecular weight of 776.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134739563
Molecular FormulaC41H78NO10P
Molecular Weight776.05 g/mol
Exact Mass775.54
IUPAC Name(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C41H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h16,18,37-38H,3-15,17,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-16+/t37-,38+/m1/s1
InChIKeyIVFDQSWMLAYCDF-UGSZHRQNSA-N
XLogP10.90
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.05
LogP ≤ 510.90
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

(2S)-2-amino-3-[[(2S)-3-hexacosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134755588
2-amino-3-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 138314998
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134719059
(2S)-2-amino-3-[[(2R)-3-[(E)-docos-13-enoyl]oxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134779147
2-amino-3-[hydroxy-[2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 25245395
(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134780683
2-amino-3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138141358
2-amino-3-[[3-henicosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138291117
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134747541
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134781079
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(E)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 134756687
2-amino-3-[[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138172073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134739563) is (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is IVFDQSWMLAYCDF-UGSZHRQNSA-N. The full InChI is InChI=1S/C41H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h16,18,37-38H,3-15,17,19-36,42H2,1-2H3,(H,45,46)(H,47,48)/b18-16+/t37-,38+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 776.05 g/mol, XLogP of 10.90, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134739563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).