4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid

C27H36O6 — CID 77431203

About 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid

4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid (PubChem CID 77431203) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
• PubChem CID: 77431203
• Molecular Formula: C27H36O6
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.25
• IUPAC Name: 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
• SMILES: CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(C)C(=O)COC(=O)CCC(=O)O
• InChI: InChI=1S/C27H36O6/c1-16-13-21-19-6-5-17-14-18(28)9-11-25(17,2)20(19)10-12-26(21,3)27(16,4)22(29)15-33-24(32)8-7-23(30)31/h10,14,16,19,21H,5-9,11-13,15H2,1-4H3,(H,30,31)
• InChIKey: GSCAGFFTWBDUEP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?

The IUPAC name of 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid (CID 77431203) is 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid.

What is the SMILES notation for 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?

The canonical SMILES for 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid is CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(C)C(=O)COC(=O)CCC(=O)O.

What is the InChIKey of 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?

The InChIKey is GSCAGFFTWBDUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-16-13-21-19-6-5-17-14-18(28)9-11-25(17,2)20(19)10-12-26(21,3)27(16,4)22(29)15-33-24(32)8-7-23(30)31/h10,14,16,19,21H,5-9,11-13,15H2,1-4H3,(H,30,31).

What are the key properties of 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid?

4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid has a molecular weight of 456.58 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid is sourced from PubChem (CID 77431203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).