[(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

C43H83N2O9P — CID 156998279

IUPAC[(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
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C43H83N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-40(47)39(35-54-55(51,52)53-33-32-45(3,4)5)44-43(50)29-25-21-20-23-27-37-38(42(49)34-41(37)48)31-30-36(46)26-22-9-7-2/h20,23,30-31,36-42,46-49H,6-19,21-22,24-29,32-35H2,1-5H3,(H-,44,50,51,52)/b23-20+,31-30+/t36-,37+,38+,39-,40+,41-,42+/m0/s1
InChIKeyATLZIKJCAXPVFZ-YGFRZWBVSA-N
MW803.12 g/mol
LogP7.49
Rot. Bonds35

About [(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

[(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 (PubChem CID 156998279) has the molecular formula C43H83N2O9P and a molecular weight of 803.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156998279
Molecular FormulaC43H83N2O9P
Molecular Weight803.12 g/mol
Exact Mass802.58
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C43H83N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-40(47)39(35-54-55(51,52)53-33-32-45(3,4)5)44-43(50)29-25-21-20-23-27-37-38(42(49)34-41(37)48)31-30-36(46)26-22-9-7-2/h20,23,30-31,36-42,46-49H,6-19,21-22,24-29,32-35H2,1-5H3,(H-,44,50,51,52)/b23-20+,31-30+/t36-,37+,38+,39-,40+,41-,42+/m0/s1
InChIKeyATLZIKJCAXPVFZ-YGFRZWBVSA-N
XLogP7.49
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.12
LogP ≤ 57.49
H-Bond Donors ≤ 55
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(E,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-hydroxyicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998799
[(E,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-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998695
[(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
[(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
[(2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998263
[2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxytetradecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138261828
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747170
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134736652
[(E,2S,3R)-2-[[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]amino]-3-hydroxyicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998807
[(2S,3R)-3-hydroxy-2-[[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998281
[(2R)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156992334
sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59539959

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C/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-[[(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?
The InChIKey is ATLZIKJCAXPVFZ-YGFRZWBVSA-N. The full InChI is InChI=1S/C43H83N2O9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-40(47)39(35-54-55(51,52)53-33-32-45(3,4)5)44-43(50)29-25-21-20-23-27-37-38(42(49)34-41(37)48)31-30-36(46)26-22-9-7-2/h20,23,30-31,36-42,46-49H,6-19,21-22,24-29,32-35H2,1-5H3,(H-,44,50,51,52)/b23-20+,31-30+/t36-,37+,38+,39-,40+,41-,42+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 803.12 g/mol, XLogP of 7.49, 35 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156998279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).