(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid

C18H28O5 — CID 89190263

IUPAC(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
SMILESCC(C)[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C18H28O5/c1-14(2)15(19)10-7-5-3-4-6-8-11-16(20)17(21)12-9-13-18(22)23/h3-8,10-11,14-17,19-21H,9,12-13H2,1-2H3,(H,22,23)/b5-3-,6-4+,10-7+,11-8+/t15-,16-,17+/m1/s1
InChIKeyJJTURPVBRSLXJE-XMWQXMCOSA-N
MW324.42 g/mol
LogP2.20
Rot. Bonds11

About (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid

(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid (PubChem CID 89190263) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
PubChem CID89190263
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid
SMILESCC(C)[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C18H28O5/c1-14(2)15(19)10-7-5-3-4-6-8-11-16(20)17(21)12-9-13-18(22)23/h3-8,10-11,14-17,19-21H,9,12-13H2,1-2H3,(H,22,23)/b5-3-,6-4+,10-7+,11-8+/t15-,16-,17+/m1/s1
InChIKeyJJTURPVBRSLXJE-XMWQXMCOSA-N
XLogP2.20
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid
CID 162821776
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(6S,7R,8E,10E,12Z,14E,16S)-6,7,16-trihydroxyoctadeca-8,10,12,14-tetraen-2-one
CID 88909320
(6E,8E,10E,12E)-5,14,15-trihydroxy-17-phenylheptadeca-6,8,10,12-tetraenoic acid
CID 20588555
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
CID 93062009
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
CID 23872026

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid?
The IUPAC name of (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid (CID 89190263) is (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid.
What is the SMILES notation for (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid?
The canonical SMILES for (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid is CC(C)[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid?
The InChIKey is JJTURPVBRSLXJE-XMWQXMCOSA-N. The full InChI is InChI=1S/C18H28O5/c1-14(2)15(19)10-7-5-3-4-6-8-11-16(20)17(21)12-9-13-18(22)23/h3-8,10-11,14-17,19-21H,9,12-13H2,1-2H3,(H,22,23)/b5-3-,6-4+,10-7+,11-8+/t15-,16-,17+/m1/s1.
What are the key properties of (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid?
(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-16-methylheptadeca-7,9,11,13-tetraenoic acid is sourced from PubChem (CID 89190263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).