(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide

C22H37NO5 — CID 162640753

IUPAC(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide
SMILES[2H]C([2H])(O)C([2H])([2H])NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1/i14D2,15D2
InChIKeyGKKWUSPPIQURFM-GSBTUTNTSA-N
MW399.56 g/mol
LogP2.28
Rot. Bonds14

About (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide

(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide (PubChem CID 162640753) has the molecular formula C22H37NO5 and a molecular weight of 399.56 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide
PubChem CID162640753
Molecular FormulaC22H37NO5
Molecular Weight399.56 g/mol
Exact Mass399.29
IUPAC Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide
SMILES[2H]C([2H])(O)C([2H])([2H])NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChIInChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1/i14D2,15D2
InChIKeyGKKWUSPPIQURFM-GSBTUTNTSA-N
XLogP2.28
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.28
H-Bond Donors ≤ 54
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-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide with MolForge

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Related Compounds

(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543
(2R,3R,4R)-2-[(E)-7,7-dihydroxyhept-2-enyl]-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 70967806
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide (CID 162640753) is (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide is [2H]C([2H])(O)C([2H])([2H])NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide?
The InChIKey is GKKWUSPPIQURFM-GSBTUTNTSA-N. The full InChI is InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1/i14D2,15D2.
What are the key properties of (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide?
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide has a molecular weight of 399.56 g/mol, XLogP of 2.28, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide is sourced from PubChem (CID 162640753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).