2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H83NO12P+ — CID 156995623

IUPAC2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C
InChIInChI=1S/C48H82NO12P/c1-8-10-19-25-39(50)30-31-42-41(43(51)34-44(42)52)26-20-17-18-22-28-47(53)57-35-40(36-59-62(55,56)58-33-32-49(5,6)7)60-48(54)29-23-16-14-12-11-13-15-21-27-46-38(4)37(3)45(61-46)24-9-2/h17,20,30-31,39-42,44,50,52H,8-16,18-19,21-29,32-36H2,1-7H3/p+1/b20-17-,31-30+/t39-,40+,41+,42+,44+/m0/s1
InChIKeyIOIVNCVNMOZBND-GOHWCTFCSA-O
MW897.16 g/mol
LogP9.38
Rot. Bonds35

About 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995623) has the molecular formula C48H83NO12P+ and a molecular weight of 897.16 g/mol. Its IUPAC name is 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156995623
Molecular FormulaC48H83NO12P+
Molecular Weight897.16 g/mol
Exact Mass896.56
IUPAC Name2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C
InChIInChI=1S/C48H82NO12P/c1-8-10-19-25-39(50)30-31-42-41(43(51)34-44(42)52)26-20-17-18-22-28-47(53)57-35-40(36-59-62(55,56)58-33-32-49(5,6)7)60-48(54)29-23-16-14-12-11-13-15-21-27-46-38(4)37(3)45(61-46)24-9-2/h17,20,30-31,39-42,44,50,52H,8-16,18-19,21-29,32-36H2,1-7H3/p+1/b20-17-,31-30+/t39-,40+,41+,42+,44+/m0/s1
InChIKeyIOIVNCVNMOZBND-GOHWCTFCSA-O
XLogP9.38
TPSA179.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.16
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2R)-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996243
2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989610
2-[hydroxy-[(2R)-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-2-icosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156991679
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996381
2-[[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995835
2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156994581
2-[hydroxy-[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 156993127
2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989953
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
CID 156988406
2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995639
[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134812331
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995605

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995623) is 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C.
What is the InChIKey of 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IOIVNCVNMOZBND-GOHWCTFCSA-O. The full InChI is InChI=1S/C48H82NO12P/c1-8-10-19-25-39(50)30-31-42-41(43(51)34-44(42)52)26-20-17-18-22-28-47(53)57-35-40(36-59-62(55,56)58-33-32-49(5,6)7)60-48(54)29-23-16-14-12-11-13-15-21-27-46-38(4)37(3)45(61-46)24-9-2/h17,20,30-31,39-42,44,50,52H,8-16,18-19,21-29,32-36H2,1-7H3/p+1/b20-17-,31-30+/t39-,40+,41+,42+,44+/m0/s1.
What are the key properties of 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 897.16 g/mol, XLogP of 9.38, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).