propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C56H82O6 — CID 158778827

IUPACpropan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCC(/C=C/[C@H]1C(C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)CCc1ccccc1.CC(/C=C/[C@H]1C(C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)CCc1ccccc1
InChIInChI=1S/C28H42O3.C28H40O3/c2*1-21(2)31-28(30)15-11-6-5-10-14-26-25(23(4)20-27(26)29)19-17-22(3)16-18-24-12-8-7-9-13-24/h5,7-10,12-13,17,19,21-23,25-27,29H,6,11,14-16,18,20H2,1-4H3;5,7-10,12-13,17,19,21-23,25-26H,6,11,14-16,18,20H2,1-4H3/b2*10-5-,19-17+/t22?,23?,25-,26+,27-;22?,23?,25-,26+/m00/s1
InChIKeyIQUUORILYXIQQG-NNUHUTFGSA-N
MW851.27 g/mol
LogP13.23
Rot. Bonds24

About propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 158778827) has the molecular formula C56H82O6 and a molecular weight of 851.27 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID158778827
Molecular FormulaC56H82O6
Molecular Weight851.27 g/mol
Exact Mass850.61
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCC(/C=C/[C@H]1C(C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)CCc1ccccc1.CC(/C=C/[C@H]1C(C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)CCc1ccccc1
InChIInChI=1S/C28H42O3.C28H40O3/c2*1-21(2)31-28(30)15-11-6-5-10-14-26-25(23(4)20-27(26)29)19-17-22(3)16-18-24-12-8-7-9-13-24/h5,7-10,12-13,17,19,21-23,25-27,29H,6,11,14-16,18,20H2,1-4H3;5,7-10,12-13,17,19,21-23,25-26H,6,11,14-16,18,20H2,1-4H3/b2*10-5-,19-17+/t22?,23?,25-,26+,27-;22?,23?,25-,26+/m00/s1
InChIKeyIQUUORILYXIQQG-NNUHUTFGSA-N
XLogP13.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.27
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate 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

Latanoprost
CID 5311221
Latanoprost, (5E)-
CID 5282380
Latanoprost, (15S)-
CID 10477939
LRH-1 agonist 10CA
CID 145990098
2,2-syn-3-[benzylseleno]brefeldin A
CID 10874069
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
10-[(3aR,6R)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
CID 168285670
15-Keto Latanoprost Acid
CID 71749686
7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
Isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl)hept-5-enoate
CID 3890
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester
CID 5353710
methyl 7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoate
CID 59465601

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 158778827) is propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate is CC(/C=C/[C@H]1C(C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)CCc1ccccc1.CC(/C=C/[C@H]1C(C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)CCc1ccccc1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is IQUUORILYXIQQG-NNUHUTFGSA-N. The full InChI is InChI=1S/C28H42O3.C28H40O3/c2*1-21(2)31-28(30)15-11-6-5-10-14-26-25(23(4)20-27(26)29)19-17-22(3)16-18-24-12-8-7-9-13-24/h5,7-10,12-13,17,19,21-23,25-27,29H,6,11,14-16,18,20H2,1-4H3;5,7-10,12-13,17,19,21-23,25-26H,6,11,14-16,18,20H2,1-4H3/b2*10-5-,19-17+/t22?,23?,25-,26+,27-;22?,23?,25-,26+/m00/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 851.27 g/mol, XLogP of 13.23, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,5S)-5-hydroxy-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R)-3-methyl-2-[(E)-3-methyl-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 158778827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).