[(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

C45H85N2O9P — CID 156998799

IUPAC[(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
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](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
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/h22,25-26,30,32-33,38-44,48-51H,6-21,23-24,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/b25-22+,30-26+,33-32+/t38-,39+,40+,41-,42+,43-,44+/m0/s1
InChIKeyULORHIWUTDZSRO-GFRSGZDRSA-N
MW829.15 g/mol
LogP8.05
Rot. Bonds36

About [(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

[(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 (PubChem CID 156998799) has the molecular formula C45H85N2O9P and a molecular weight of 829.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156998799
Molecular FormulaC45H85N2O9P
Molecular Weight829.15 g/mol
Exact Mass828.60
IUPAC Name[(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
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](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
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/h22,25-26,30,32-33,38-44,48-51H,6-21,23-24,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/b25-22+,30-26+,33-32+/t38-,39+,40+,41-,42+,43-,44+/m0/s1
InChIKeyULORHIWUTDZSRO-GFRSGZDRSA-N
XLogP8.05
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.15
LogP ≤ 58.05
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 [(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 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-hydroxynonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998695
[(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
[(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
[(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
[(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-[[(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
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
[(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is ULORHIWUTDZSRO-GFRSGZDRSA-N. 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/h22,25-26,30,32-33,38-44,48-51H,6-21,23-24,27-29,31,34-37H2,1-5H3,(H-,46,52,53,54)/b25-22+,30-26+,33-32+/t38-,39+,40+,41-,42+,43-,44+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 829.15 g/mol, XLogP of 8.05, 36 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156998799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).