4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C52H72N2O6 — CID 162823489

About 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162823489) has the molecular formula C52H72N2O6 and a molecular weight of 821.16 g/mol. Its IUPAC name is 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 162823489
• Molecular Formula: C52H72N2O6
• Molecular Weight: 821.16 g/mol
• Exact Mass: 820.54
• IUPAC Name: 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: Cc1cc(C)cc(Cc2c(CCO)n(CC3C4=C(C(C)CC(O)C5OC5(C)C)C(=O)CC4(C)C4(C)CCC5C(C)(CCC(=O)C5(C)C5CCCC5)C4C3O)c3cc[nH]c23)c1
• InChI: InChI=1S/C52H72N2O6/c1-29-22-30(2)24-32(23-29)26-34-36(17-21-55)54(37-16-20-53-44(34)37)28-35-43-42(31(3)25-38(56)47-48(4,5)60-47)39(57)27-51(43,8)50(7)19-14-40-49(6,46(50)45(35)59)18-15-41(58)52(40,9)33-12-10-11-13-33/h16,20,22-24,31,33,35,38,40,45-47,53,55-56,59H,10-15,17-19,21,25-28H2,1-9H3
• InChIKey: PKWSCAULDFTKPT-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 128.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.16
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The IUPAC name of 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162823489) is 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

What is the SMILES notation for 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The canonical SMILES for 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is Cc1cc(C)cc(Cc2c(CCO)n(CC3C4=C(C(C)CC(O)C5OC5(C)C)C(=O)CC4(C)C4(C)CCC5C(C)(CCC(=O)C5(C)C5CCCC5)C4C3O)c3cc[nH]c23)c1.

What is the InChIKey of 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The InChIKey is PKWSCAULDFTKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N2O6/c1-29-22-30(2)24-32(23-29)26-34-36(17-21-55)54(37-16-20-53-44(34)37)28-35-43-42(31(3)25-38(56)47-48(4,5)60-47)39(57)27-51(43,8)50(7)19-14-40-49(6,46(50)45(35)59)18-15-41(58)52(40,9)33-12-10-11-13-33/h16,20,22-24,31,33,35,38,40,45-47,53,55-56,59H,10-15,17-19,21,25-28H2,1-9H3.

What are the key properties of 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 821.16 g/mol, XLogP of 9.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-12-[[6-[(3,5-dimethylphenyl)methyl]-5-(2-hydroxyethyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-11-hydroxy-4,8,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162823489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).