[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C41H74O6 — CID 157007858

IUPAC[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H74O6/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-31-38(43)32-29-34-41(45)47-39(35-42)36-46-40(44)33-28-25-22-19-16-13-12-14-17-20-23-26-30-37(2)3/h11,15,21,24,27,31,37-39,42-43H,4-10,12-14,16-20,22-23,25-26,28-30,32-36H2,1-3H3/b15-11+,24-21+,31-27+/t38?,39-/m0/s1
InChIKeyNRVVDCBBUGZGRK-BDSXBXHRSA-N
MW663.04 g/mol
LogP10.89
Rot. Bonds34

About [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 157007858) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
PubChem CID157007858
Molecular FormulaC41H74O6
Molecular Weight663.04 g/mol
Exact Mass662.55
IUPAC Name[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H74O6/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-31-38(43)32-29-34-41(45)47-39(35-42)36-46-40(44)33-28-25-22-19-16-13-12-14-17-20-23-26-30-37(2)3/h11,15,21,24,27,31,37-39,42-43H,4-10,12-14,16-20,22-23,25-26,28-30,32-36H2,1-3H3/b15-11+,24-21+,31-27+/t38?,39-/m0/s1
InChIKeyNRVVDCBBUGZGRK-BDSXBXHRSA-N
XLogP10.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 510.89
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

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007237
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007859
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157007052
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157007695
[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157004327
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157006769
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007185
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007184
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157005989
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 157006868
[(2S)-1-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropan-2-yl] 19-methylicosanoate
CID 157008322

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The IUPAC name of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 157007858) is [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The InChIKey is NRVVDCBBUGZGRK-BDSXBXHRSA-N. The full InChI is InChI=1S/C41H74O6/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-31-38(43)32-29-34-41(45)47-39(35-42)36-46-40(44)33-28-25-22-19-16-13-12-14-17-20-23-26-30-37(2)3/h11,15,21,24,27,31,37-39,42-43H,4-10,12-14,16-20,22-23,25-26,28-30,32-36H2,1-3H3/b15-11+,24-21+,31-27+/t38?,39-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 663.04 g/mol, XLogP of 10.89, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 157007858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).