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

C45H86N2O9P+ — CID 156998864

IUPAC2-[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
SMILESCCCCCCCCCCCCCCC/C=C/[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/C45H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(49)41(37-56-57(53,54)55-35-34-47(3,4)5)46-45(52)31-27-23-22-25-29-39-40(44(51)36-43(39)50)33-32-38(48)28-24-9-7-2/h26,30,32-33,38-43,48-50H,6-25,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/p+1/b30-26+,33-32+/t38-,39+,40+,41-,42+,43-/m0/s1
InChIKeyMENSRXNGUDZUDO-JSXMYTLPSA-O
MW830.16 g/mol
LogP9.11
Rot. Bonds37

About 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

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 (PubChem CID 156998864) has the molecular formula C45H86N2O9P+ and a molecular weight of 830.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156998864
Molecular FormulaC45H86N2O9P+
Molecular Weight830.16 g/mol
Exact Mass829.61
IUPAC Name2-[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
SMILESCCCCCCCCCCCCCCC/C=C/[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/C45H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(49)41(37-56-57(53,54)55-35-34-47(3,4)5)46-45(52)31-27-23-22-25-29-39-40(44(51)36-43(39)50)33-32-38(48)28-24-9-7-2/h26,30,32-33,38-43,48-50H,6-25,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/p+1/b30-26+,33-32+/t38-,39+,40+,41-,42+,43-/m0/s1
InChIKeyMENSRXNGUDZUDO-JSXMYTLPSA-O
XLogP9.11
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.16
LogP ≤ 59.11
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-[(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 with MolForge

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Related Compounds

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
2-[[(E,2S,3R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoylamino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156997930
2-[[(2S,3R,4E,8Z)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoylamino]-3-hydroxyhexadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156998034
[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998691
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156998066
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-[[(E,2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156998798
2-[[(2S,3R,4E,8Z)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyheptadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156998174
2-[hydroxy-[(E)-3-hydroxy-2-(tridecanoylamino)nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138299243
2-[hydroxy-[(E)-3-hydroxy-2-(tetracontanoylamino)tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138302926
2-[[2-(heptadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 75228664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCC/C=C/[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-[(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?
The InChIKey is MENSRXNGUDZUDO-JSXMYTLPSA-O. The full InChI is InChI=1S/C45H85N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(49)41(37-56-57(53,54)55-35-34-47(3,4)5)46-45(52)31-27-23-22-25-29-39-40(44(51)36-43(39)50)33-32-38(48)28-24-9-7-2/h26,30,32-33,38-43,48-50H,6-25,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/p+1/b30-26+,33-32+/t38-,39+,40+,41-,42+,43-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 830.16 g/mol, XLogP of 9.11, 37 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156998864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).