3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C22H28O2 — CID 72983285

About 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 72983285) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 72983285
• Molecular Formula: C22H28O2
• Molecular Weight: 324.46 g/mol
• Exact Mass: 324.21
• IUPAC Name: 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC(C)C=C1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1=O
• InChI: InChI=1S/C22H28O2/c1-13(2)10-15-12-20-19-6-4-14-11-16(23)5-7-17(14)18(19)8-9-22(20,3)21(15)24/h5,7,10-11,13,18-20,23H,4,6,8-9,12H2,1-3H3
• InChIKey: PTANBYHUNIXKEU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 72983285) is 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is CC(C)C=C1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1=O.

What is the InChIKey of 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is PTANBYHUNIXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-13(2)10-15-12-20-19-6-4-14-11-16(23)5-7-17(14)18(19)8-9-22(20,3)21(15)24/h5,7,10-11,13,18-20,23H,4,6,8-9,12H2,1-3H3.

What are the key properties of 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 324.46 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 72983285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).