(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C23H36O5 — CID 35021659

IUPAC(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC1([C@H](O)C/C=C/[C@@H]2[C@H](C/C=C\CCCC(=O)O)C(=O)C[C@@H]2O)CCC1
InChIInChI=1S/C23H36O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h3,5,7,10,17-18,20-21,25-26H,2,4,6,8-9,11-16H2,1H3,(H,27,28)/b5-3-,10-7+/t17-,18+,20-,21+/m0/s1
InChIKeyHJVBXPOYFHMZAS-LYMSJZKJSA-N
MW392.54 g/mol
LogP4.03
Rot. Bonds12

About (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 35021659) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID35021659
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC1([C@H](O)C/C=C/[C@@H]2[C@H](C/C=C\CCCC(=O)O)C(=O)C[C@@H]2O)CCC1
InChIInChI=1S/C23H36O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h3,5,7,10,17-18,20-21,25-26H,2,4,6,8-9,11-16H2,1H3,(H,27,28)/b5-3-,10-7+/t17-,18+,20-,21+/m0/s1
InChIKeyHJVBXPOYFHMZAS-LYMSJZKJSA-N
XLogP4.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70141804
(2R,3R,4R)-2-[(Z)-hept-2-enyl]-3-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-4-methylcyclopentan-1-one
CID 59070713
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 59070692
6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl]-methylphosphinic acid
CID 20782933
(Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-methoxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70011682
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 35021659) is (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCC1([C@H](O)C/C=C/[C@@H]2[C@H](C/C=C\CCCC(=O)O)C(=O)C[C@@H]2O)CCC1.
What is the InChIKey of (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is HJVBXPOYFHMZAS-LYMSJZKJSA-N. The full InChI is InChI=1S/C23H36O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h3,5,7,10,17-18,20-21,25-26H,2,4,6,8-9,11-16H2,1H3,(H,27,28)/b5-3-,10-7+/t17-,18+,20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 35021659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).