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

C28H42O8 — CID 139587463

IUPAC(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
SMILESCC(C)=CC[C@@H](O[C@H]1O[C@H](C)[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/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24-,25+,26+,27-,28+/m1/s1
InChIKeyLUVNAVZCRYWYPQ-NVPBYRBVSA-N
MW506.64 g/mol
LogP3.34
Rot. Bonds12

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

(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid (PubChem CID 139587463) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid.

Molecular Properties

Compound Name(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
PubChem CID139587463
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
SMILESCC(C)=CC[C@@H](O[C@H]1O[C@H](C)[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/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24-,25+,26+,27-,28+/m1/s1
InChIKeyLUVNAVZCRYWYPQ-NVPBYRBVSA-N
XLogP3.34
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
The IUPAC name of (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid (CID 139587463) is (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid.
What is the SMILES notation for (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
The canonical SMILES for (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid is CC(C)=CC[C@@H](O[C@H]1O[C@H](C)[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,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
The InChIKey is LUVNAVZCRYWYPQ-NVPBYRBVSA-N. The full InChI is InChI=1S/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid?
(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid has a molecular weight of 506.64 g/mol, XLogP of 3.34, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid is sourced from PubChem (CID 139587463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).