[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate

C48H82N2O6 — CID 155015622

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H]1CC(CC(=O)CN2CC(O)[C@H](O)C2)CN1C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H82N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56-48(55)44-37-42(36-43(51)39-49-40-45(52)46(53)41-49)38-50(44)47(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42,44-46,52-53H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t42?,44-,45+,46?/m0/s1
InChIKeyQNQJDBMCAXLSKW-RVXGZDQCSA-N
MW783.19 g/mol
LogP10.37
Rot. Bonds34

About [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate

[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate (PubChem CID 155015622) has the molecular formula C48H82N2O6 and a molecular weight of 783.19 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
PubChem CID155015622
Molecular FormulaC48H82N2O6
Molecular Weight783.19 g/mol
Exact Mass782.62
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H]1CC(CC(=O)CN2CC(O)[C@H](O)C2)CN1C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C48H82N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56-48(55)44-37-42(36-43(51)39-49-40-45(52)46(53)41-49)38-50(44)47(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42,44-46,52-53H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t42?,44-,45+,46?/m0/s1
InChIKeyQNQJDBMCAXLSKW-RVXGZDQCSA-N
XLogP10.37
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.19
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] 4-[[2-[[(2R)-2-methylhexyl]amino]acetyl]amino]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate
CID 145219700
4-hydroxy-1-octadeca-9,12-dienoylpyrrolidine-2-carboxylic acid
CID 74374431
bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate
CID 155015557
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
methyl 1-heptanoyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632311
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate (CID 155015622) is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@@H]1CC(CC(=O)CN2CC(O)[C@H](O)C2)CN1C(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
The InChIKey is QNQJDBMCAXLSKW-RVXGZDQCSA-N. The full InChI is InChI=1S/C48H82N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56-48(55)44-37-42(36-43(51)39-49-40-45(52)46(53)41-49)38-50(44)47(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42,44-46,52-53H,3-10,15-16,21-41H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t42?,44-,45+,46?/m0/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate?
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate has a molecular weight of 783.19 g/mol, XLogP of 10.37, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-4-[3-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxopropyl]-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155015622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).