[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone

C38H38O5 — CID 11753456

IUPAC[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone
SMILESCCO[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)[C@@]1(O)c1ccc(C)cc1
InChIInChI=1S/C38H38O5/c1-6-43-37-32(35(40)28-17-9-24(3)10-18-28)31(34(39)27-15-7-23(2)8-16-27)33(36(41)29-19-11-25(4)12-20-29)38(37,42)30-21-13-26(5)14-22-30/h7-22,31-33,37,42H,6H2,1-5H3/t31-,32+,33-,37-,38+/m1/s1
InChIKeyAELHWRUVZJTTOG-FNHWADJMSA-N
MW574.72 g/mol
LogP7.02
Rot. Bonds9

About [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone

[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone (PubChem CID 11753456) has the molecular formula C38H38O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone
PubChem CID11753456
Molecular FormulaC38H38O5
Molecular Weight574.72 g/mol
Exact Mass574.27
IUPAC Name[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone
SMILESCCO[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)[C@@]1(O)c1ccc(C)cc1
InChIInChI=1S/C38H38O5/c1-6-43-37-32(35(40)28-17-9-24(3)10-18-28)31(34(39)27-15-7-23(2)8-16-27)33(36(41)29-19-11-25(4)12-20-29)38(37,42)30-21-13-26(5)14-22-30/h7-22,31-33,37,42H,6H2,1-5H3/t31-,32+,33-,37-,38+/m1/s1
InChIKeyAELHWRUVZJTTOG-FNHWADJMSA-N
XLogP7.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone?
The IUPAC name of [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone (CID 11753456) is [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone is CCO[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@H](C(=O)c2ccc(C)cc2)[C@H](C(=O)c2ccc(C)cc2)[C@@]1(O)c1ccc(C)cc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone?
The InChIKey is AELHWRUVZJTTOG-FNHWADJMSA-N. The full InChI is InChI=1S/C38H38O5/c1-6-43-37-32(35(40)28-17-9-24(3)10-18-28)31(34(39)27-15-7-23(2)8-16-27)33(36(41)29-19-11-25(4)12-20-29)38(37,42)30-21-13-26(5)14-22-30/h7-22,31-33,37,42H,6H2,1-5H3/t31-,32+,33-,37-,38+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone?
[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone has a molecular weight of 574.72 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 11753456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).