2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C39H74NO10P — CID 138281004

IUPAC2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h10,12,35-36H,3-9,11,13-34,40H2,1-2H3,(H,43,44)(H,45,46)/b12-10-
InChIKeyVLXMABAJMDJJCM-BENRWUELSA-N
MW747.99 g/mol
LogP10.12
Rot. Bonds38

About 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138281004) has the molecular formula C39H74NO10P and a molecular weight of 747.99 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID138281004
Molecular FormulaC39H74NO10P
Molecular Weight747.99 g/mol
Exact Mass747.51
IUPAC Name2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
InChIInChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h10,12,35-36H,3-9,11,13-34,40H2,1-2H3,(H,43,44)(H,45,46)/b12-10-
InChIKeyVLXMABAJMDJJCM-BENRWUELSA-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-[hydroxy-[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 52925180
2-amino-3-[hydroxy-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138126321
(2R)-2-amino-3-[hydroxy-[(2S)-3-nonadecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 134773505
2-amino-3-[hydroxy-[3-octanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138178761
2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 138199762
2-amino-3-[(3-hexadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid
CID 133036804
(2S)-2-amino-3-[[(2R)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 131819696
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 52926051
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138281004) is 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is VLXMABAJMDJJCM-BENRWUELSA-N. The full InChI is InChI=1S/C39H74NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-14-12-10-8-6-4-2/h10,12,35-36H,3-9,11,13-34,40H2,1-2H3,(H,43,44)(H,45,46)/b12-10-.
What are the key properties of 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?
2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]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 2-amino-3-[hydroxy-[3-nonadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138281004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).