[(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate

C23H33O8S- — CID 66524612

IUPAC[(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate
SMILESCCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/C1OC(=O)C=C[C@@H]1O)OS(=O)(=O)[O-]
InChIInChI=1S/C23H34O8S/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H,27,28,29)/p-1/b8-7+,10-9-,13-11-,15-12+/t18-,19-,20-,21-,22?/m0/s1
InChIKeyGGSVZPLREMJSBU-AWVAPUKLSA-M
MW469.58 g/mol
LogP2.87
Rot. Bonds14

About [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate

[(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate (PubChem CID 66524612) has the molecular formula C23H33O8S- and a molecular weight of 469.58 g/mol. Its IUPAC name is [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate.

Molecular Properties

Compound Name[(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate
PubChem CID66524612
Molecular FormulaC23H33O8S-
Molecular Weight469.58 g/mol
Exact Mass469.19
IUPAC Name[(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate
SMILESCCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/C1OC(=O)C=C[C@@H]1O)OS(=O)(=O)[O-]
InChIInChI=1S/C23H34O8S/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H,27,28,29)/p-1/b8-7+,10-9-,13-11-,15-12+/t18-,19-,20-,21-,22?/m0/s1
InChIKeyGGSVZPLREMJSBU-AWVAPUKLSA-M
XLogP2.87
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
CID 101053591
3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
CID 162815938
sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate
CID 23708617
henicosa-2,4,6,8,10-pentaene-1,1-diol
CID 141316228
methylsulfonyl docosa-2,4,6,8,10,12-hexaenoate
CID 87372444
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
sodium [(1E,3E)-icosa-1,3-dienyl] sulfate
CID 23682122
sodium docosa-1,3-dienyl sulfate
CID 74086116
3-hydroxy-2-(2,4,6,8-tetrahydroxytricosyl)-2,3-dihydropyran-6-one
CID 75995977
2-methylhexadeca-3,5-diene
CID 140995829
2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
CID 10470104
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719

Frequently Asked Questions

What is the IUPAC name of [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate?
The IUPAC name of [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate (CID 66524612) is [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate.
What is the SMILES notation for [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate?
The canonical SMILES for [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate is CCCCC/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](C/C=C/C1OC(=O)C=C[C@@H]1O)OS(=O)(=O)[O-].
What is the InChIKey of [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate?
The InChIKey is GGSVZPLREMJSBU-AWVAPUKLSA-M. The full InChI is InChI=1S/C23H34O8S/c1-3-4-5-6-7-8-9-10-11-13-19(24)18(2)21(31-32(27,28)29)14-12-15-22-20(25)16-17-23(26)30-22/h7-13,15-22,24-25H,3-6,14H2,1-2H3,(H,27,28,29)/p-1/b8-7+,10-9-,13-11-,15-12+/t18-,19-,20-,21-,22?/m0/s1.
What are the key properties of [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate?
[(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate has a molecular weight of 469.58 g/mol, XLogP of 2.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4S,5S,6S,7Z,9Z,11E)-6-hydroxy-1-[(3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-5-methylheptadeca-1,7,9,11-tetraen-4-yl] sulfate is sourced from PubChem (CID 66524612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).