[(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

C41H77N2O9P — CID 156998033

IUPAC[(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
SMILESCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C41H77N2O9P/c1-6-8-10-11-12-13-14-15-16-17-22-26-38(45)37(33-52-53(49,50)51-31-30-43(3,4)5)42-41(48)27-23-19-18-21-25-35-36(40(47)32-39(35)46)29-28-34(44)24-20-9-7-2/h14-15,22,26,28-29,34-40,44-47H,6-13,16-21,23-25,27,30-33H2,1-5H3,(H-,42,48,49,50)/b15-14-,26-22+,29-28+/t34-,35+,36+,37-,38+,39-,40+/m0/s1
InChIKeyNBBAYTVKZNSQFJ-COSPHFEDSA-N
MW773.05 g/mol
LogP6.49
Rot. Bonds32

About [(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

[(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 (PubChem CID 156998033) has the molecular formula C41H77N2O9P and a molecular weight of 773.05 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156998033
Molecular FormulaC41H77N2O9P
Molecular Weight773.05 g/mol
Exact Mass772.54
IUPAC Name[(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
SMILESCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C41H77N2O9P/c1-6-8-10-11-12-13-14-15-16-17-22-26-38(45)37(33-52-53(49,50)51-31-30-43(3,4)5)42-41(48)27-23-19-18-21-25-35-36(40(47)32-39(35)46)29-28-34(44)24-20-9-7-2/h14-15,22,26,28-29,34-40,44-47H,6-13,16-21,23-25,27,30-33H2,1-5H3,(H-,42,48,49,50)/b15-14-,26-22+,29-28+/t34-,35+,36+,37-,38+,39-,40+/m0/s1
InChIKeyNBBAYTVKZNSQFJ-COSPHFEDSA-N
XLogP6.49
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 56.49
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,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 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
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
[(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
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
[(4E,8E)-2-(heptacosanoylamino)-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138148431
[(4E,8E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138227341
[(4E,8E,12E)-2-(heptacosanoylamino)-3-hydroxyhexacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138295218
[(4E,8E,12E)-2-(heptadecanoylamino)-3-hydroxyhenicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138181367
[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504549
[(2S,3R,4E,8E)-3-hydroxy-2-(tetradecanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134739049

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC[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,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?
The InChIKey is NBBAYTVKZNSQFJ-COSPHFEDSA-N. The full InChI is InChI=1S/C41H77N2O9P/c1-6-8-10-11-12-13-14-15-16-17-22-26-38(45)37(33-52-53(49,50)51-31-30-43(3,4)5)42-41(48)27-23-19-18-21-25-35-36(40(47)32-39(35)46)29-28-34(44)24-20-9-7-2/h14-15,22,26,28-29,34-40,44-47H,6-13,16-21,23-25,27,30-33H2,1-5H3,(H-,42,48,49,50)/b15-14-,26-22+,29-28+/t34-,35+,36+,37-,38+,39-,40+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 773.05 g/mol, XLogP of 6.49, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156998033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).