methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate

C22H36O5 — CID 173381597

IUPACmethyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
SMILESCCCCC[C@H](O)/C(C)=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C22H36O5/c1-4-5-9-14-19(23)18(2)13-10-7-6-8-11-15-20(24)21(25)16-12-17-22(26)27-3/h6-8,10-11,13,15,19-21,23-25H,4-5,9,12,14,16-17H2,1-3H3/b8-6+,10-7-,15-11+,18-13+/t19-,20+,21-/m0/s1
InChIKeyXGLCPWKTXWEEKS-WOVQALKLSA-N
MW380.53 g/mol
LogP3.61
Rot. Bonds14

About methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate

methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate (PubChem CID 173381597) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
PubChem CID173381597
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
SMILESCCCCC[C@H](O)/C(C)=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C22H36O5/c1-4-5-9-14-19(23)18(2)13-10-7-6-8-11-15-20(24)21(25)16-12-17-22(26)27-3/h6-8,10-11,13,15,19-21,23-25H,4-5,9,12,14,16-17H2,1-3H3/b8-6+,10-7-,15-11+,18-13+/t19-,20+,21-/m0/s1
InChIKeyXGLCPWKTXWEEKS-WOVQALKLSA-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 (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
CID 10179525
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
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
(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 (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate?
The IUPAC name of methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate (CID 173381597) is methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate.
What is the SMILES notation for methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate?
The canonical SMILES for methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate is CCCCC[C@H](O)/C(C)=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate?
The InChIKey is XGLCPWKTXWEEKS-WOVQALKLSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-9-14-19(23)18(2)13-10-7-6-8-11-15-20(24)21(25)16-12-17-22(26)27-3/h6-8,10-11,13,15,19-21,23-25H,4-5,9,12,14,16-17H2,1-3H3/b8-6+,10-7-,15-11+,18-13+/t19-,20+,21-/m0/s1.
What are the key properties of methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate?
methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-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,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 173381597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).