[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate

C46H84O6 — CID 157006388

IUPAC[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C46H84O6/c1-4-6-7-8-21-26-31-36-43(47)37-32-27-24-29-34-39-46(50)52-41-44(48)40-51-45(49)38-33-28-23-20-18-16-14-12-10-9-11-13-15-17-19-22-25-30-35-42(3)5-2/h6-7,21,26,31,36,42-44,47-48H,4-5,8-20,22-25,27-30,32-35,37-41H2,1-3H3/b7-6+,26-21+,36-31+/t42?,43?,44-/m0/s1
InChIKeyDDHDIUKZYIATIZ-TZZPSCRYSA-N
MW733.17 g/mol
LogP12.84
Rot. Bonds39

About [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate

[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 157006388) has the molecular formula C46H84O6 and a molecular weight of 733.17 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate
PubChem CID157006388
Molecular FormulaC46H84O6
Molecular Weight733.17 g/mol
Exact Mass732.63
IUPAC Name[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C46H84O6/c1-4-6-7-8-21-26-31-36-43(47)37-32-27-24-29-34-39-46(50)52-41-44(48)40-51-45(49)38-33-28-23-20-18-16-14-12-10-9-11-13-15-17-19-22-25-30-35-42(3)5-2/h6-7,21,26,31,36,42-44,47-48H,4-5,8-20,22-25,27-30,32-35,37-41H2,1-3H3/b7-6+,26-21+,36-31+/t42?,43?,44-/m0/s1
InChIKeyDDHDIUKZYIATIZ-TZZPSCRYSA-N
XLogP12.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.17
LogP ≤ 512.84
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'}

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Related Compounds

[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005971
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157007840
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157006758
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157008004
[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate
CID 157006355
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005939
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005733
[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157007609
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157006986
[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157008231
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157005744
[(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate
CID 157006340

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate (CID 157006388) is [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate?
The InChIKey is DDHDIUKZYIATIZ-TZZPSCRYSA-N. The full InChI is InChI=1S/C46H84O6/c1-4-6-7-8-21-26-31-36-43(47)37-32-27-24-29-34-39-46(50)52-41-44(48)40-51-45(49)38-33-28-23-20-18-16-14-12-10-9-11-13-15-17-19-22-25-30-35-42(3)5-2/h6-7,21,26,31,36,42-44,47-48H,4-5,8-20,22-25,27-30,32-35,37-41H2,1-3H3/b7-6+,26-21+,36-31+/t42?,43?,44-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate?
[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 733.17 g/mol, XLogP of 12.84, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).