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

C44H84NO10P — CID 134719059

IUPAC(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
InChIInChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h16,18,40-41H,3-15,17,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b18-16+/t40-,41+/m0/s1
InChIKeyAPUARMLTGNBSQX-CNDRVHFJSA-N
MW818.13 g/mol
LogP12.07
Rot. Bonds43

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

(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134719059) has the molecular formula C44H84NO10P and a molecular weight of 818.13 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
PubChem CID134719059
Molecular FormulaC44H84NO10P
Molecular Weight818.13 g/mol
Exact Mass817.58
IUPAC Name(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILESCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O
InChIInChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h16,18,40-41H,3-15,17,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b18-16+/t40-,41+/m0/s1
InChIKeyAPUARMLTGNBSQX-CNDRVHFJSA-N
XLogP12.07
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.13
LogP ≤ 512.07
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
(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
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(E)-octadec-11-enoyl]oxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 134783997

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134719059) is (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
The InChIKey is APUARMLTGNBSQX-CNDRVHFJSA-N. The full InChI is InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h16,18,40-41H,3-15,17,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b18-16+/t40-,41+/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?
(2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 818.13 g/mol, XLogP of 12.07, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S)-3-henicosanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134719059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).