(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid

C28H42O9 — CID 636605

IUPAC(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
SMILESCC(C)=CC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O
InChIInChI=1S/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/b8-6+,10-9+,12-7+,19-16+,20-11+/t21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKeyHTGFZKQPJXUSTN-QFVPHOAWSA-N
MW522.64 g/mol
LogP2.31
Rot. Bonds13

About (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid

(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid (PubChem CID 636605) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid.

Molecular Properties

Compound Name(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
PubChem CID636605
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
SMILESCC(C)=CC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O
InChIInChI=1S/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/b8-6+,10-9+,12-7+,19-16+,20-11+/t21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKeyHTGFZKQPJXUSTN-QFVPHOAWSA-N
XLogP2.31
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
The IUPAC name of (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid (CID 636605) is (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid.
What is the SMILES notation for (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
The canonical SMILES for (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid is CC(C)=CC[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C=C/C(C)=C/[C@@](C)(O)C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
The InChIKey is HTGFZKQPJXUSTN-QFVPHOAWSA-N. The full InChI is InChI=1S/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/b8-6+,10-9+,12-7+,19-16+,20-11+/t21-,22+,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid has a molecular weight of 522.64 g/mol, XLogP of 2.31, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid is sourced from PubChem (CID 636605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).