[(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C51H86O10 — CID 134778723

IUPAC[(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
InChIInChI=1S/C51H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18-20,22-23,25-26,28,32,34,44-45,48-52,55-57H,3-11,13,15-17,21,24,27,29-31,33,35-43H2,1-2H3/b14-12+,20-19+,23-22+,25-18+,28-26+,34-32+/t44-,45-,48+,49?,50?,51-/m1/s1
InChIKeyXJTILVIQFJPZBN-YEQUUMQGSA-N
MW859.24 g/mol
LogP10.78
Rot. Bonds39

About [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134778723) has the molecular formula C51H86O10 and a molecular weight of 859.24 g/mol. Its IUPAC name is [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
PubChem CID134778723
Molecular FormulaC51H86O10
Molecular Weight859.24 g/mol
Exact Mass858.62
IUPAC Name[(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
InChIInChI=1S/C51H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18-20,22-23,25-26,28,32,34,44-45,48-52,55-57H,3-11,13,15-17,21,24,27,29-31,33,35-43H2,1-2H3/b14-12+,20-19+,23-22+,25-18+,28-26+,34-32+/t44-,45-,48+,49?,50?,51-/m1/s1
InChIKeyXJTILVIQFJPZBN-YEQUUMQGSA-N
XLogP10.78
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.24
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate with MolForge

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Related Compounds

[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
CID 134765904
[(2S)-1-[(5E,8E)-icosa-5,8-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
CID 134742187
[2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 163113429
[(2R)-2-dodecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134720540
[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134777655
[(2R)-2-tricosanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134775095
[(2S)-1-[(E)-octadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
CID 134769393
[(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
CID 134772001
[(2R)-1-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
CID 134752137
[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] icosa-5,8,11,14-tetraenoate
CID 133019695
[(2R)-2-pentadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134763417
[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
CID 134742602

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134778723) is [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.
What is the InChIKey of [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?
The InChIKey is XJTILVIQFJPZBN-YEQUUMQGSA-N. The full InChI is InChI=1S/C51H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(54)60-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)42-58-46(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h12,14,18-20,22-23,25-26,28,32,34,44-45,48-52,55-57H,3-11,13,15-17,21,24,27,29-31,33,35-43H2,1-2H3/b14-12+,20-19+,23-22+,25-18+,28-26+,34-32+/t44-,45-,48+,49?,50?,51-/m1/s1.
What are the key properties of [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?
[(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 859.24 g/mol, XLogP of 10.78, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134778723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).