(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide

C23H37NO5S — CID 70517942

IUPAC(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C23H37NO5S/c1-4-5-10-18(2)17-20(25)14-15-21-19(13-16-22(21)26)11-8-6-7-9-12-23(27)24-30(3,28)29/h6,8,13-16,18-21,25H,4-5,7,9-12,17H2,1-3H3,(H,24,27)/b8-6-,15-14+/t18-,19-,20+,21+/m0/s1
InChIKeyIPUHUPQMDLLTDF-RPIPSEEUSA-N
MW439.62 g/mol
LogP3.68
Rot. Bonds14

About (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide

(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide (PubChem CID 70517942) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide
PubChem CID70517942
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C23H37NO5S/c1-4-5-10-18(2)17-20(25)14-15-21-19(13-16-22(21)26)11-8-6-7-9-12-23(27)24-30(3,28)29/h6,8,13-16,18-21,25H,4-5,7,9-12,17H2,1-3H3,(H,24,27)/b8-6-,15-14+/t18-,19-,20+,21+/m0/s1
InChIKeyIPUHUPQMDLLTDF-RPIPSEEUSA-N
XLogP3.68
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide with MolForge

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Related Compounds

7-[(1S,5R)-5-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56618961
(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458816
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 18-methylicosanoate
CID 157006068
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
CID 157004197
(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094
1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 156963889
(2E,5Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 70479717
7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56617009
[(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
CID 157006273
[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate
CID 157003363
[(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
CID 156970596

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide?
The IUPAC name of (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide (CID 70517942) is (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)NS(C)(=O)=O.
What is the InChIKey of (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide?
The InChIKey is IPUHUPQMDLLTDF-RPIPSEEUSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-4-5-10-18(2)17-20(25)14-15-21-19(13-16-22(21)26)11-8-6-7-9-12-23(27)24-30(3,28)29/h6,8,13-16,18-21,25H,4-5,7,9-12,17H2,1-3H3,(H,24,27)/b8-6-,15-14+/t18-,19-,20+,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide?
(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide has a molecular weight of 439.62 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide is sourced from PubChem (CID 70517942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).