[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C48H81NO7 — CID 166042503

IUPAC[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CO[C@H](COC(=O)CC2CCN(C)C2)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H81NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-45(50)55-44-41-53-43(40-54-47(52)38-42-36-37-49(3)39-42)48(44)56-46(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-44,48H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t42?,43-,44?,48+/m1/s1
InChIKeyWGWFYGDEXRJNCC-XPJRJCJXSA-N
MW784.18 g/mol
LogP11.72
Rot. Bonds34

About [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166042503) has the molecular formula C48H81NO7 and a molecular weight of 784.18 g/mol. Its IUPAC name is [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166042503
Molecular FormulaC48H81NO7
Molecular Weight784.18 g/mol
Exact Mass783.60
IUPAC Name[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CO[C@H](COC(=O)CC2CCN(C)C2)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H81NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-45(50)55-44-41-53-43(40-54-47(52)38-42-36-37-49(3)39-42)48(44)56-46(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-44,48H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t42?,43-,44?,48+/m1/s1
InChIKeyWGWFYGDEXRJNCC-XPJRJCJXSA-N
XLogP11.72
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.18
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042598
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
[(3S,4S,5R)-5-[2-(dimethylamino)ethoxycarbonyloxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042489
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[(2R)-2-[(3R,4S)-3,4-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]oxolan-2-yl]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl] 1-methylpyrrolidine-3-carboxylate
CID 166042516
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride
CID 54674706

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 166042503) is [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1CO[C@H](COC(=O)CC2CCN(C)C2)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WGWFYGDEXRJNCC-XPJRJCJXSA-N. The full InChI is InChI=1S/C48H81NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-45(50)55-44-41-53-43(40-54-47(52)38-42-36-37-49(3)39-42)48(44)56-46(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42-44,48H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-/t42?,43-,44?,48+/m1/s1.
What are the key properties of [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 784.18 g/mol, XLogP of 11.72, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[[2-(1-methylpyrrolidin-3-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166042503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).