[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate

C40H72O6 — CID 157004313

IUPAC[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H72O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(43)45-35-38(42)36-46-40(44)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h6,21,24,27-28,32,37-38,41-42H,3-5,7-20,22-23,25-26,29-31,33-36H2,1-2H3/b24-21+,27-6+,32-28+/t37?,38-/m0/s1
InChIKeyUKGZOENKZUBVFZ-WXALRWOUSA-N
MW649.01 g/mol
LogP10.65
Rot. Bonds34

About [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate

[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate (PubChem CID 157004313) has the molecular formula C40H72O6 and a molecular weight of 649.01 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
PubChem CID157004313
Molecular FormulaC40H72O6
Molecular Weight649.01 g/mol
Exact Mass648.53
IUPAC Name[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
SMILESCC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H72O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(43)45-35-38(42)36-46-40(44)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h6,21,24,27-28,32,37-38,41-42H,3-5,7-20,22-23,25-26,29-31,33-36H2,1-2H3/b24-21+,27-6+,32-28+/t37?,38-/m0/s1
InChIKeyUKGZOENKZUBVFZ-WXALRWOUSA-N
XLogP10.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003110
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003272
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
CID 157004521
[(2R)-3-acetyloxy-2-hydroxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157005144
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
CID 157003845
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157003344
[(2S)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157006807
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157004172
[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157004177
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
CID 157002970
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
CID 157002974
[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
CID 157004297

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate?
The IUPAC name of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate (CID 157004313) is [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate?
The InChIKey is UKGZOENKZUBVFZ-WXALRWOUSA-N. The full InChI is InChI=1S/C40H72O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-33-39(43)45-35-38(42)36-46-40(44)34-30-26-23-20-17-18-21-24-28-32-37(41)31-27-6-4-2/h6,21,24,27-28,32,37-38,41-42H,3-5,7-20,22-23,25-26,29-31,33-36H2,1-2H3/b24-21+,27-6+,32-28+/t37?,38-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate?
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate has a molecular weight of 649.01 g/mol, XLogP of 10.65, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 157004313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).