[(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

C45H85N2O10P — CID 156998807

IUPAC[(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
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C45H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-41(49)40(37-56-58(53,54)55-35-34-47(3,4)5)46-44(51)31-27-23-22-25-29-39-42(50)36-45(52)57-43(39)33-32-38(48)28-24-9-7-2/h22,25-26,30,32-33,38-43,45,48-50,52H,6-21,23-24,27-29,31,34-37H2,1-5H3,(H-,46,51,53,54)/b25-22-,30-26+,33-32+/t38-,39-,40-,41+,42-,43+,45?/m0/s1
InChIKeyUVRUNVZXBOXNRT-GKHIYZIDSA-N
MW845.15 g/mol
LogP7.78
Rot. Bonds36

About [(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

[(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 (PubChem CID 156998807) has the molecular formula C45H85N2O10P and a molecular weight of 845.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156998807
Molecular FormulaC45H85N2O10P
Molecular Weight845.15 g/mol
Exact Mass844.59
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C45H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-41(49)40(37-56-58(53,54)55-35-34-47(3,4)5)46-44(51)31-27-23-22-25-29-39-42(50)36-45(52)57-43(39)33-32-38(48)28-24-9-7-2/h22,25-26,30,32-33,38-43,45,48-50,52H,6-21,23-24,27-29,31,34-37H2,1-5H3,(H-,46,51,53,54)/b25-22-,30-26+,33-32+/t38-,39-,40-,41+,42-,43+,45?/m0/s1
InChIKeyUVRUNVZXBOXNRT-GKHIYZIDSA-N
XLogP7.78
TPSA177.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.15
LogP ≤ 57.78
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 [(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 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
[(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
[(2R)-3-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156993572
[(2R)-2-[(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156995232
[(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)-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
[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156997849
[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998159
[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]tetradeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134751177
[(2S,3R,4E,8E)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134729301
[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxyoctacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152002

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of [(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?
The InChIKey is UVRUNVZXBOXNRT-GKHIYZIDSA-N. The full InChI is InChI=1S/C45H85N2O10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-41(49)40(37-56-58(53,54)55-35-34-47(3,4)5)46-44(51)31-27-23-22-25-29-39-42(50)36-45(52)57-43(39)33-32-38(48)28-24-9-7-2/h22,25-26,30,32-33,38-43,45,48-50,52H,6-21,23-24,27-29,31,34-37H2,1-5H3,(H-,46,51,53,54)/b25-22-,30-26+,33-32+/t38-,39-,40-,41+,42-,43+,45?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 845.15 g/mol, XLogP of 7.78, 36 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156998807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).