2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium

C44H86N2O9P+ — CID 156998656

IUPAC2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C44H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-41(48)40(36-55-56(52,53)54-34-33-46(3,4)5)45-44(51)30-26-22-21-24-28-38-39(43(50)35-42(38)49)32-31-37(47)27-23-9-7-2/h31-32,37-42,47-49H,6-30,33-36H2,1-5H3,(H-,45,51,52,53)/p+1/b32-31+/t37-,38+,39+,40-,41+,42-/m0/s1
InChIKeyDXAAHQRXWKDFFE-WRJVWMBWSA-O
MW818.15 g/mol
LogP8.95
Rot. Bonds37

About 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156998656) has the molecular formula C44H86N2O9P+ and a molecular weight of 818.15 g/mol. Its IUPAC name is 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID156998656
Molecular FormulaC44H86N2O9P+
Molecular Weight818.15 g/mol
Exact Mass817.61
IUPAC Name2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C44H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-41(48)40(36-55-56(52,53)54-34-33-46(3,4)5)45-44(51)30-26-22-21-24-28-38-39(43(50)35-42(38)49)32-31-37(47)27-23-9-7-2/h31-32,37-42,47-49H,6-30,33-36H2,1-5H3,(H-,45,51,52,53)/p+1/b32-31+/t37-,38+,39+,40-,41+,42-/m0/s1
InChIKeyDXAAHQRXWKDFFE-WRJVWMBWSA-O
XLogP8.95
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.15
LogP ≤ 58.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156998864
2-[hydroxy-[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156992229
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156994307
2-[hydroxy-[(2R)-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156991195
2-[hydroxy-[3-hydroxy-2-(pentatriacontanoylamino)heptacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138175413
2-[hydroxy-[3-hydroxy-2-(triacontanoylamino)octacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138129827
2-[[2-(hentriacontanoylamino)-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138171021
2-[hydroxy-[3-hydroxy-2-(tritriacontanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138117791
2-[[2-(dotriacontanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138140256
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771549
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138266116
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138219271

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156998656) is 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is DXAAHQRXWKDFFE-WRJVWMBWSA-O. The full InChI is InChI=1S/C44H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-41(48)40(36-55-56(52,53)54-34-33-46(3,4)5)45-44(51)30-26-22-21-24-28-38-39(43(50)35-42(38)49)32-31-37(47)27-23-9-7-2/h31-32,37-42,47-49H,6-30,33-36H2,1-5H3,(H-,45,51,52,53)/p+1/b32-31+/t37-,38+,39+,40-,41+,42-/m0/s1.
What are the key properties of 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 818.15 g/mol, XLogP of 8.95, 37 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156998656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).