[(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

C66H111NO9 — CID 166042516

IUPAC[(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1COC([C@@H](COC(=O)C2CCN(C)C2)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C66H111NO9/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-61(68)74-59(57-73-66(71)58-53-54-67(4)55-58)64-65(76-63(70)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)60(56-72-64)75-62(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h17-22,26-31,58-60,64-65H,5-16,23-25,32-57H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-/t58?,59-,60+,64?,65-/m1/s1
InChIKeyRJPUNQOSBCJEGQ-DRSBVDOPSA-N
MW1062.61 g/mol
LogP17.06
Rot. Bonds49

About [(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

[(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 (PubChem CID 166042516) has the molecular formula C66H111NO9 and a molecular weight of 1062.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166042516
Molecular FormulaC66H111NO9
Molecular Weight1062.61 g/mol
Exact Mass1061.83
IUPAC Name[(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
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1COC([C@@H](COC(=O)C2CCN(C)C2)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C66H111NO9/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-61(68)74-59(57-73-66(71)58-53-54-67(4)55-58)64-65(76-63(70)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)60(56-72-64)75-62(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h17-22,26-31,58-60,64-65H,5-16,23-25,32-57H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-/t58?,59-,60+,64?,65-/m1/s1
InChIKeyRJPUNQOSBCJEGQ-DRSBVDOPSA-N
XLogP17.06
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.61
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(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 with MolForge

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Related Compounds

[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
(1-methylpyrrolidin-3-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142332141
1-[(E)-octadec-9-enoyl]oxypropan-2-yl 1-methylpiperidine-4-carboxylate
CID 170367318
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
acetaldehyde;[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 87499544
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
[(2R,3R,4S)-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]methyl 1-methylpiperidine-4-carboxylate
CID 166042480
[(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
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675
2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate
CID 124585966

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1COC([C@@H](COC(=O)C2CCN(C)C2)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(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?
The InChIKey is RJPUNQOSBCJEGQ-DRSBVDOPSA-N. The full InChI is InChI=1S/C66H111NO9/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-61(68)74-59(57-73-66(71)58-53-54-67(4)55-58)64-65(76-63(70)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)60(56-72-64)75-62(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h17-22,26-31,58-60,64-65H,5-16,23-25,32-57H2,1-4H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-/t58?,59-,60+,64?,65-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1062.61 g/mol, XLogP of 17.06, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166042516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).