[(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H85N2O10P — CID 156998589

IUPAC[(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C44H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-27-41(49)40(35-56-57(53,54)55-32-31-46(3,4)5)45-44(52)28-24-23-26-37(48)33-39-38(42(50)34-43(39)51)30-29-36(47)25-21-9-7-2/h29-30,36,38-43,47,49-51H,6-28,31-35H2,1-5H3,(H-,45,52,53,54)/b30-29+/t36-,38+,39+,40-,41+,42+,43-/m0/s1
InChIKeyYPNQHBSLXFPAMO-RDFVSEQLSA-N
MW833.14 g/mol
LogP7.29
Rot. Bonds37

About [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998589) has the molecular formula C44H85N2O10P and a molecular weight of 833.14 g/mol. Its IUPAC name is [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID156998589
Molecular FormulaC44H85N2O10P
Molecular Weight833.14 g/mol
Exact Mass832.59
IUPAC Name[(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C44H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-27-41(49)40(35-56-57(53,54)55-32-31-46(3,4)5)45-44(52)28-24-23-26-37(48)33-39-38(42(50)34-43(39)51)30-29-36(47)25-21-9-7-2/h29-30,36,38-43,47,49-51H,6-28,31-35H2,1-5H3,(H-,45,52,53,54)/b30-29+/t36-,38+,39+,40-,41+,42+,43-/m0/s1
InChIKeyYPNQHBSLXFPAMO-RDFVSEQLSA-N
XLogP7.29
TPSA185.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.14
LogP ≤ 57.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S,3R)-2-[[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998279
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156989000
[(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-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998033
[2-(heptacosanoylamino)-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138302789
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039935
[3-hydroxy-2-(nonacosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138281442
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749583
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176677
[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764088
[3-hydroxy-2-(octacosanoylamino)tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247848
[3-hydroxy-2-(tricosanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040677

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998589) is [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.
What is the InChIKey of [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YPNQHBSLXFPAMO-RDFVSEQLSA-N. The full InChI is InChI=1S/C44H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-27-41(49)40(35-56-57(53,54)55-32-31-46(3,4)5)45-44(52)28-24-23-26-37(48)33-39-38(42(50)34-43(39)51)30-29-36(47)25-21-9-7-2/h29-30,36,38-43,47,49-51H,6-28,31-35H2,1-5H3,(H-,45,52,53,54)/b30-29+/t36-,38+,39+,40-,41+,42+,43-/m0/s1.
What are the key properties of [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 833.14 g/mol, XLogP of 7.29, 37 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).