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

C41H78N2O9P+ — CID 156998034

IUPAC2-[[(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
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)/p+1/b15-14-,26-22+,29-28+/t34-,35+,36+,37-,38+,39-,40+/m0/s1
InChIKeyNBBAYTVKZNSQFJ-COSPHFEDSA-O
MW774.05 g/mol
LogP7.12
Rot. Bonds32

About 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

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 (PubChem CID 156998034) has the molecular formula C41H78N2O9P+ and a molecular weight of 774.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID156998034
Molecular FormulaC41H78N2O9P+
Molecular Weight774.05 g/mol
Exact Mass773.54
IUPAC Name2-[[(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
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)/p+1/b15-14-,26-22+,29-28+/t34-,35+,36+,37-,38+,39-,40+/m0/s1
InChIKeyNBBAYTVKZNSQFJ-COSPHFEDSA-O
XLogP7.12
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.05
LogP ≤ 57.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,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-[[(E,2S,3R)-2-[[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]amino]-3-hydroxyicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156998798
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoylamino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156998864
2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138168758
2-[[(4E,8E,12E)-2-(dodecanoylamino)-3-hydroxyicosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138173347
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138294388
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138206454
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138230945
2-[[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyoctadeca-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138307517
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(icosanoylamino)tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138164279

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 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?
The InChIKey is NBBAYTVKZNSQFJ-COSPHFEDSA-O. 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)/p+1/b15-14-,26-22+,29-28+/t34-,35+,36+,37-,38+,39-,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 774.05 g/mol, XLogP of 7.12, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156998034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).