2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H77NO10P+ — CID 156996301

IUPAC2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C
InChIInChI=1S/C44H76NO10P/c1-8-10-22-28-39(46)29-23-18-14-12-11-13-15-20-25-31-43(47)51-35-40(36-53-56(49,50)52-34-33-45(5,6)7)54-44(48)32-26-21-17-16-19-24-30-42-38(4)37(3)41(55-42)27-9-2/h14,18,23,29,40H,8-13,15-17,19-22,24-28,30-36H2,1-7H3/p+1/b18-14-,29-23+/t40-/m1/s1
InChIKeyBADKCMVAZSKJNO-QYBFCHMTSA-O
MW811.07 g/mol
LogP10.41
Rot. Bonds35

About 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996301) has the molecular formula C44H77NO10P+ and a molecular weight of 811.07 g/mol. Its IUPAC name is 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156996301
Molecular FormulaC44H77NO10P+
Molecular Weight811.07 g/mol
Exact Mass810.53
IUPAC Name2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C
InChIInChI=1S/C44H76NO10P/c1-8-10-22-28-39(46)29-23-18-14-12-11-13-15-20-25-31-43(47)51-35-40(36-53-56(49,50)52-34-33-45(5,6)7)54-44(48)32-26-21-17-16-19-24-30-42-38(4)37(3)41(55-42)27-9-2/h14,18,23,29,40H,8-13,15-17,19-22,24-28,30-36H2,1-7H3/p+1/b18-14-,29-23+/t40-/m1/s1
InChIKeyBADKCMVAZSKJNO-QYBFCHMTSA-O
XLogP10.41
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-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

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 156988054
[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996086
2-[[(2R)-2-docosanoyloxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993393
2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101464076
2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 131770091
2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993595
2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156990691
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996241
2-[hydroxy-[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156994013
2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156992561
2-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156993803
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995769

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996301) is 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc1oc(CCC)c(C)c1C.
What is the InChIKey of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BADKCMVAZSKJNO-QYBFCHMTSA-O. The full InChI is InChI=1S/C44H76NO10P/c1-8-10-22-28-39(46)29-23-18-14-12-11-13-15-20-25-31-43(47)51-35-40(36-53-56(49,50)52-34-33-45(5,6)7)54-44(48)32-26-21-17-16-19-24-30-42-38(4)37(3)41(55-42)27-9-2/h14,18,23,29,40H,8-13,15-17,19-22,24-28,30-36H2,1-7H3/p+1/b18-14-,29-23+/t40-/m1/s1.
What are the key properties of 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 811.07 g/mol, XLogP of 10.41, 35 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).