methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate

C21H34O5 — CID 14394172

IUPACmethyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
SMILESCCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C21H34O5/c1-3-4-9-15-19(23)20(24)16-11-8-6-5-7-10-13-18(22)14-12-17-21(25)26-2/h5-8,10-11,13,16,18-20,22-24H,3-4,9,12,14-15,17H2,1-2H3/b7-5-,8-6+,13-10-,16-11+/t18-,19+,20-/m1/s1
InChIKeyHXIJZYQKEFLJAL-VEFCVQOQSA-N
MW366.50 g/mol
LogP3.22
Rot. Bonds14

About methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate

methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate (PubChem CID 14394172) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate.

Molecular Properties

Compound Namemethyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
PubChem CID14394172
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
SMILESCCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C21H34O5/c1-3-4-9-15-19(23)20(24)16-11-8-6-5-7-10-13-18(22)14-12-17-21(25)26-2/h5-8,10-11,13,16,18-20,22-24H,3-4,9,12,14-15,17H2,1-2H3/b7-5-,8-6+,13-10-,16-11+/t18-,19+,20-/m1/s1
InChIKeyHXIJZYQKEFLJAL-VEFCVQOQSA-N
XLogP3.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate with MolForge

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Related Compounds

methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
CID 10134397
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
CID 173381597
methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
CID 10179525
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
(5R,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 51668907
(6E,8E,10E,12E)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid
CID 5353726
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate?
The IUPAC name of methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate (CID 14394172) is methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate.
What is the SMILES notation for methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate?
The canonical SMILES for methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate is CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate?
The InChIKey is HXIJZYQKEFLJAL-VEFCVQOQSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-4-9-15-19(23)20(24)16-11-8-6-5-7-10-13-18(22)14-12-17-21(25)26-2/h5-8,10-11,13,16,18-20,22-24H,3-4,9,12,14-15,17H2,1-2H3/b7-5-,8-6+,13-10-,16-11+/t18-,19+,20-/m1/s1.
What are the key properties of methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate?
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate has a molecular weight of 366.50 g/mol, XLogP of 3.22, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate is sourced from PubChem (CID 14394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).