(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

C58H96O9 — CID 160932335

IUPAC(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O.CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/2C20H32O3.C18H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23;1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23;1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23);7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23);7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b5-4-,10-8-,11-9-,17-14+;9-7-,11-8-,13-10-,17-14+;9-7-,15-12+/t2*19-;17-/m000/s1
InChIKeySTKSPSGDMAMOML-HYBIMENNSA-N
MW937.40 g/mol
LogP15.23
Rot. Bonds42

About (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (PubChem CID 160932335) has the molecular formula C58H96O9 and a molecular weight of 937.40 g/mol. Its IUPAC name is (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
PubChem CID160932335
Molecular FormulaC58H96O9
Molecular Weight937.40 g/mol
Exact Mass936.71
IUPAC Name(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
SMILESCCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O.CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/2C20H32O3.C18H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23;1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23;1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23);7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23);7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b5-4-,10-8-,11-9-,17-14+;9-7-,11-8-,13-10-,17-14+;9-7-,15-12+/t2*19-;17-/m000/s1
InChIKeySTKSPSGDMAMOML-HYBIMENNSA-N
XLogP15.23
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.40
LogP ≤ 515.23
H-Bond Donors ≤ 56
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 (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid with MolForge

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Related Compounds

(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(6E,9R,10E,12E)-9-hydroxyoctadeca-6,10,12-trienoic acid
CID 163195148
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
CID 73021200
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
The IUPAC name of (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (CID 160932335) is (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid.
What is the SMILES notation for (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
The canonical SMILES for (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O.CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
The InChIKey is STKSPSGDMAMOML-HYBIMENNSA-N. The full InChI is InChI=1S/2C20H32O3.C18H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23;1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23;1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23);7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23);7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b5-4-,10-8-,11-9-,17-14+;9-7-,11-8-,13-10-,17-14+;9-7-,15-12+/t2*19-;17-/m000/s1.
What are the key properties of (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid has a molecular weight of 937.40 g/mol, XLogP of 15.23, 42 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid is sourced from PubChem (CID 160932335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).