(E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid

C26H37NO5 — CID 22085170

IUPAC(E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid
SMILESCCC(O)(/C=C/C1/C(=N\O)CC(O)C1C/C=C/CCCC(=O)O)CCCc1ccccc1
InChIInChI=1S/C26H37NO5/c1-2-26(31,17-10-13-20-11-6-5-7-12-20)18-16-21-22(24(28)19-23(21)27-32)14-8-3-4-9-15-25(29)30/h3,5-8,11-12,16,18,21-22,24,28,31-32H,2,4,9-10,13-15,17,19H2,1H3,(H,29,30)/b8-3+,18-16+,27-23-
InChIKeyPIFGJZGGWCXHHH-DQGALJPQSA-N
MW443.58 g/mol
LogP4.74
Rot. Bonds13

About (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid

(E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid (PubChem CID 22085170) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid
PubChem CID22085170
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name(E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid
SMILESCCC(O)(/C=C/C1/C(=N\O)CC(O)C1C/C=C/CCCC(=O)O)CCCc1ccccc1
InChIInChI=1S/C26H37NO5/c1-2-26(31,17-10-13-20-11-6-5-7-12-20)18-16-21-22(24(28)19-23(21)27-32)14-8-3-4-9-15-25(29)30/h3,5-8,11-12,16,18,21-22,24,28,31-32H,2,4,9-10,13-15,17,19H2,1H3,(H,29,30)/b8-3+,18-16+,27-23-
InChIKeyPIFGJZGGWCXHHH-DQGALJPQSA-N
XLogP4.74
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
CID 58654679
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 142858559
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 56979465
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[methyl(5-phenylpentyl)amino]-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 70510147
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid (CID 22085170) is (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid is CCC(O)(/C=C/C1/C(=N\O)CC(O)C1C/C=C/CCCC(=O)O)CCCc1ccccc1.
What is the InChIKey of (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid?
The InChIKey is PIFGJZGGWCXHHH-DQGALJPQSA-N. The full InChI is InChI=1S/C26H37NO5/c1-2-26(31,17-10-13-20-11-6-5-7-12-20)18-16-21-22(24(28)19-23(21)27-32)14-8-3-4-9-15-25(29)30/h3,5-8,11-12,16,18,21-22,24,28,31-32H,2,4,9-10,13-15,17,19H2,1H3,(H,29,30)/b8-3+,18-16+,27-23-.
What are the key properties of (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid?
(E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid has a molecular weight of 443.58 g/mol, XLogP of 4.74, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(3Z)-2-[(E)-3-ethyl-3-hydroxy-6-phenylhex-1-enyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 22085170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).