7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid

C26H44O4 — CID 18395391

IUPAC7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C2CCCCC2)C[C@H]1O
InChIInChI=1S/C26H44O4/c1-2-3-7-14-21(27)17-18-23-22(15-10-4-5-11-16-26(29)30)24(19-25(23)28)20-12-8-6-9-13-20/h17-18,20-21,23,25,27-28H,2-16,19H2,1H3,(H,29,30)/b18-17+/t21-,23+,25+/m0/s1
InChIKeyPLFFZVCYJMOTOH-BLGLXHOISA-N
MW420.63 g/mol
LogP6.17
Rot. Bonds14

About 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid

7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid (PubChem CID 18395391) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
PubChem CID18395391
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C2CCCCC2)C[C@H]1O
InChIInChI=1S/C26H44O4/c1-2-3-7-14-21(27)17-18-23-22(15-10-4-5-11-16-26(29)30)24(19-25(23)28)20-12-8-6-9-13-20/h17-18,20-21,23,25,27-28H,2-16,19H2,1H3,(H,29,30)/b18-17+/t21-,23+,25+/m0/s1
InChIKeyPLFFZVCYJMOTOH-BLGLXHOISA-N
XLogP6.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid with MolForge

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Related Compounds

Pga1
CID 5281912
PGF1alpha
CID 5280939
11-Deoxy-PGE1
CID 5283055
(3aS,5R,6R,6aS)-1,3a,4,5,6,6a-Hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octenyl)-2-pentalenepentanoic acid
CID 5311244
Zincophorin
CID 11757702
8-iso-PGA1
CID 6473771
11-Deoxy-PGE2
CID 5283062
Methyl (3aS,5R,6R,6aS)-1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-((1E,3S)-3-hydroxy-1-octen-1-yl)-2-pentalenepentanoate
CID 6436040
Prostaglandin C1
CID 5280715
Ecraprost
CID 6917049
Griseochelin
CID 6438636
9-O-Methanoprostaglandin I
CID 6438397

Frequently Asked Questions

What is the IUPAC name of 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid (CID 18395391) is 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)O)=C(C2CCCCC2)C[C@H]1O.
What is the InChIKey of 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
The InChIKey is PLFFZVCYJMOTOH-BLGLXHOISA-N. The full InChI is InChI=1S/C26H44O4/c1-2-3-7-14-21(27)17-18-23-22(15-10-4-5-11-16-26(29)30)24(19-25(23)28)20-12-8-6-9-13-20/h17-18,20-21,23,25,27-28H,2-16,19H2,1H3,(H,29,30)/b18-17+/t21-,23+,25+/m0/s1.
What are the key properties of 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid?
7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid has a molecular weight of 420.63 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R,5R)-2-cyclohexyl-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 18395391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).