2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H85NO11P+ — CID 156989753

IUPAC2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-25-29-44(50)56-38(36-55-57(51,52)54-33-32-45(3,4)5)35-53-43(49)28-24-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h30-31,37-42,46-48H,6-29,32-36H2,1-5H3/p+1/b31-30+/t37-,38+,39+,40+,41-,42+/m0/s1
InChIKeyBXYJTFYLXWMGFO-WTOSVJNISA-O
MW835.13 g/mol
LogP8.96
Rot. Bonds37

About 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989753) has the molecular formula C44H85NO11P+ and a molecular weight of 835.13 g/mol. Its IUPAC name is 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156989753
Molecular FormulaC44H85NO11P+
Molecular Weight835.13 g/mol
Exact Mass834.59
IUPAC Name2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-25-29-44(50)56-38(36-55-57(51,52)54-33-32-45(3,4)5)35-53-43(49)28-24-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h30-31,37-42,46-48H,6-29,32-36H2,1-5H3/p+1/b31-30+/t37-,38+,39+,40+,41-,42+/m0/s1
InChIKeyBXYJTFYLXWMGFO-WTOSVJNISA-O
XLogP8.96
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.13
LogP ≤ 58.96
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156990578
2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156991613
2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156991405
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156991820
2-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156990269
2-[[(2R)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989652
2-[[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993555
2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[(1E,9Z)-octadeca-1,9-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156997427
2-[[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993551
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] heptadecanoate
CID 156966921
2-[[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156994179
2-[[(2R)-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156992515

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156989753) is 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BXYJTFYLXWMGFO-WTOSVJNISA-O. The full InChI is InChI=1S/C44H84NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-25-29-44(50)56-38(36-55-57(51,52)54-33-32-45(3,4)5)35-53-43(49)28-24-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h30-31,37-42,46-48H,6-29,32-36H2,1-5H3/p+1/b31-30+/t37-,38+,39+,40+,41-,42+/m0/s1.
What are the key properties of 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 835.13 g/mol, XLogP of 8.96, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).