(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C41H74NO13P — CID 156984450

IUPAC(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C41H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-39(46)52-29-33(30-53-56(50,51)54-31-36(42)41(48)49)55-40(47)25-21-17-16-19-23-34-35(38(45)28-37(34)44)27-26-32(43)22-18-6-4-2/h26-27,32-36,38,43,45H,3-25,28-31,42H2,1-2H3,(H,48,49)(H,50,51)/b27-26+/t32-,33+,34+,35+,36-,38+/m0/s1
InChIKeyYMTIVZTYZKHLGZ-GMNHFOFFSA-N
MW820.01 g/mol
LogP7.48
Rot. Bonds36

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984450) has the molecular formula C41H74NO13P and a molecular weight of 820.01 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
PubChem CID156984450
Molecular FormulaC41H74NO13P
Molecular Weight820.01 g/mol
Exact Mass819.49
IUPAC Name(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C41H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-39(46)52-29-33(30-53-56(50,51)54-31-36(42)41(48)49)55-40(47)25-21-17-16-19-23-34-35(38(45)28-37(34)44)27-26-32(43)22-18-6-4-2/h26-27,32-36,38,43,45H,3-25,28-31,42H2,1-2H3,(H,48,49)(H,50,51)/b27-26+/t32-,33+,34+,35+,36-,38+/m0/s1
InChIKeyYMTIVZTYZKHLGZ-GMNHFOFFSA-N
XLogP7.48
TPSA229.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156986425
(2S)-2-amino-3-[hydroxy-[(2R)-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 156985594
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 156984799
[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate
CID 156969722
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate
CID 156966710
2-[[(2R)-2-docosanoyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993473
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 14-methylpentadecanoate
CID 156978644
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 156986772
[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 156971275
[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate
CID 156971691
[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate
CID 156971067
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] 12-methyltetradecanoate
CID 156974079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984450) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
The InChIKey is YMTIVZTYZKHLGZ-GMNHFOFFSA-N. The full InChI is InChI=1S/C41H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-39(46)52-29-33(30-53-56(50,51)54-31-36(42)41(48)49)55-40(47)25-21-17-16-19-23-34-35(38(45)28-37(34)44)27-26-32(43)22-18-6-4-2/h26-27,32-36,38,43,45H,3-25,28-31,42H2,1-2H3,(H,48,49)(H,50,51)/b27-26+/t32-,33+,34+,35+,36-,38+/m0/s1.
What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?
(2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 820.01 g/mol, XLogP of 7.48, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).