(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C39H74NO10P — CID 134783997

IUPAC(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,35-36H,3-12,14,16-34,40H2,1-2H3,(H,43,44)(H,45,46)/b15-13+/t35-,36+/m1/s1
InChIKeyZGKGYKIEXWZYEG-YEXMCLNNSA-N
MW747.99 g/mol
LogP10.12
Rot. Bonds38

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 134783997) has the molecular formula C39H74NO10P and a molecular weight of 747.99 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID134783997
Molecular FormulaC39H74NO10P
Molecular Weight747.99 g/mol
Exact Mass747.51
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIInChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,35-36H,3-12,14,16-34,40H2,1-2H3,(H,43,44)(H,45,46)/b15-13+/t35-,36+/m1/s1
InChIKeyZGKGYKIEXWZYEG-YEXMCLNNSA-N
XLogP10.12
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 510.12
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-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 134783997) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is ZGKGYKIEXWZYEG-YEXMCLNNSA-N. The full InChI is InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,35-36H,3-12,14,16-34,40H2,1-2H3,(H,43,44)(H,45,46)/b15-13+/t35-,36+/m1/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 747.99 g/mol, XLogP of 10.12, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 134783997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).