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

C22H36O5 — CID 10134397

IUPACmethyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
SMILESCCCCC[C@H](O)[C@H](O)/C=C/C=C(C)/C=C\C=C\[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C22H36O5/c1-4-5-6-15-20(24)21(25)16-9-12-18(2)11-7-8-13-19(23)14-10-17-22(26)27-3/h7-9,11-13,16,19-21,23-25H,4-6,10,14-15,17H2,1-3H3/b11-7-,13-8+,16-9+,18-12+/t19-,20+,21-/m1/s1
InChIKeyQOSLYRFDQWRGLV-UFBQTXGWSA-N
MW380.53 g/mol
LogP3.61
Rot. Bonds14

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

methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate (PubChem CID 10134397) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate.

Molecular Properties

Compound Namemethyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
PubChem CID10134397
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate
SMILESCCCCC[C@H](O)[C@H](O)/C=C/C=C(C)/C=C\C=C\[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C22H36O5/c1-4-5-6-15-20(24)21(25)16-9-12-18(2)11-7-8-13-19(23)14-10-17-22(26)27-3/h7-9,11-13,16,19-21,23-25H,4-6,10,14-15,17H2,1-3H3/b11-7-,13-8+,16-9+,18-12+/t19-,20+,21-/m1/s1
InChIKeyQOSLYRFDQWRGLV-UFBQTXGWSA-N
XLogP3.61
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.61
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'}

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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,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (6E,10E,12E)-5,14,15-trihydroxyicosa-6,10,12-trien-8-ynoate
CID 14185837
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
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
(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 (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate?
The IUPAC name of methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate (CID 10134397) is methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate.
What is the SMILES notation for methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate?
The canonical SMILES for methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate is CCCCC[C@H](O)[C@H](O)/C=C/C=C(C)/C=C\C=C\[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate?
The InChIKey is QOSLYRFDQWRGLV-UFBQTXGWSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-6-15-20(24)21(25)16-9-12-18(2)11-7-8-13-19(23)14-10-17-22(26)27-3/h7-9,11-13,16,19-21,23-25H,4-6,10,14-15,17H2,1-3H3/b11-7-,13-8+,16-9+,18-12+/t19-,20+,21-/m1/s1.
What are the key properties of methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate?
methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate has a molecular weight of 380.53 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxy-10-methylicosa-6,8,10,12-tetraenoate is sourced from PubChem (CID 10134397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).