methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate

C24H38O5 — CID 10179525

IUPACmethyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
SMILESCCCCC[C@H](O)/C(C)=C/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C24H38O5/c1-4-5-11-16-21(25)20(2)15-12-9-7-6-8-10-13-17-22(26)23(27)18-14-19-24(28)29-3/h6-10,12-13,15,17,21-23,25-27H,4-5,11,14,16,18-19H2,1-3H3/b7-6-,10-8+,12-9+,17-13+,20-15+/t21-,22+,23-/m0/s1
InChIKeyDRFPBTIBNPHVOO-QEPGIQRKSA-N
MW406.56 g/mol
LogP4.16
Rot. Bonds15

About methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate

methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate (PubChem CID 10179525) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate.

Molecular Properties

Compound Namemethyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
PubChem CID10179525
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate
SMILESCCCCC[C@H](O)/C(C)=C/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C24H38O5/c1-4-5-11-16-21(25)20(2)15-12-9-7-6-8-10-13-17-22(26)23(27)18-14-19-24(28)29-3/h6-10,12-13,15,17,21-23,25-27H,4-5,11,14,16,18-19H2,1-3H3/b7-6-,10-8+,12-9+,17-13+,20-15+/t21-,22+,23-/m0/s1
InChIKeyDRFPBTIBNPHVOO-QEPGIQRKSA-N
XLogP4.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.16
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,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate with MolForge

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Related Compounds

methyl (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-14-methylicosa-7,9,11,13-tetraenoate
CID 173381597
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
(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
(11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
CID 87507613
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate?
The IUPAC name of methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate (CID 10179525) is methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate.
What is the SMILES notation for methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate?
The canonical SMILES for methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate is CCCCC[C@H](O)/C(C)=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,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate?
The InChIKey is DRFPBTIBNPHVOO-QEPGIQRKSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-5-11-16-21(25)20(2)15-12-9-7-6-8-10-13-17-22(26)23(27)18-14-19-24(28)29-3/h6-10,12-13,15,17,21-23,25-27H,4-5,11,14,16,18-19H2,1-3H3/b7-6-,10-8+,12-9+,17-13+,20-15+/t21-,22+,23-/m0/s1.
What are the key properties of methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate?
methyl (5S,6R,7E,9E,11Z,13E,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate has a molecular weight of 406.56 g/mol, XLogP of 4.16, 15 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,15E,17S)-5,6,17-trihydroxy-16-methyldocosa-7,9,11,13,15-pentaenoate is sourced from PubChem (CID 10179525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).