3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C26H28O3 — CID 71962347

About 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 71962347) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 71962347
• Molecular Formula: C26H28O3
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.20
• IUPAC Name: 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: COc1ccc(C=C2CC3C4CCc5cc(O)ccc5C4CCC3(C)C2=O)cc1
• InChI: InChI=1S/C26H28O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,13-14,22-24,27H,5,9,11-12,15H2,1-2H3
• InChIKey: QMUTWRBFFVDYDU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 71962347) is 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is COc1ccc(C=C2CC3C4CCc5cc(O)ccc5C4CCC3(C)C2=O)cc1.

What is the InChIKey of 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is QMUTWRBFFVDYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,13-14,22-24,27H,5,9,11-12,15H2,1-2H3.

What are the key properties of 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 388.51 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71962347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).