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

C54H74N2O6 — CID 162827672

About 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 162827672) has the molecular formula C54H74N2O6 and a molecular weight of 847.19 g/mol. Its IUPAC name is 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 162827672
• Molecular Formula: C54H74N2O6
• Molecular Weight: 847.19 g/mol
• Exact Mass: 846.55
• IUPAC Name: 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: Cc1cc(Cc2cn(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)cc(C2CCOCC2)c1
• InChI: InChI=1S/C54H74N2O6/c1-31-23-33(26-35(24-31)34-16-21-61-22-17-34)27-36-29-56(39-15-20-55-46(36)39)30-38-45-44(32(2)25-40(57)49-50(3,4)62-49)41(58)28-53(45,7)52(6)19-13-42-51(5,48(52)47(38)60)18-14-43(59)54(42,8)37-11-9-10-12-37/h15,20,23-24,26,29,32,34,37-38,40,42,47-49,55,57,60H,9-14,16-19,21-22,25,27-28,30H2,1-8H3
• InChIKey: SCFIDPOKCDIOQZ-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 117.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.19
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 162827672) is 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is Cc1cc(Cc2cn(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)cc(C2CCOCC2)c1.

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

The InChIKey is SCFIDPOKCDIOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N2O6/c1-31-23-33(26-35(24-31)34-16-21-61-22-17-34)27-36-29-56(39-15-20-55-46(36)39)30-38-45-44(32(2)25-40(57)49-50(3,4)62-49)41(58)28-53(45,7)52(6)19-13-42-51(5,48(52)47(38)60)18-14-43(59)54(42,8)37-11-9-10-12-37/h15,20,23-24,26,29,32,34,37-38,40,42,47-49,55,57,60H,9-14,16-19,21-22,25,27-28,30H2,1-8H3.

What are the key properties of 4-cyclopentyl-17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 847.19 g/mol, XLogP of 10.19, 10 rotatable bonds, 3 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]-11-hydroxy-4,8,10,14-tetramethyl-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 162827672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).