(16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C25H30N2O2 — CID 6211074

About (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 6211074) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 6211074
• Molecular Formula: C25H30N2O2
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.23
• IUPAC Name: (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: CCn1cc(/C=C2\CC3C4CCc5cc(O)ccc5C4CCC3(C)C2=O)c(C)n1
• InChI: InChI=1S/C25H30N2O2/c1-4-27-14-18(15(2)26-27)11-17-13-23-22-7-5-16-12-19(28)6-8-20(16)21(22)9-10-25(23,3)24(17)29/h6,8,11-12,14,21-23,28H,4-5,7,9-10,13H2,1-3H3/b17-11+
• InChIKey: VFYSTCQWVDOPQD-GZTJUZNOSA-N
• XLogP: 5.04
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 6211074) is (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is CCn1cc(/C=C2\CC3C4CCc5cc(O)ccc5C4CCC3(C)C2=O)c(C)n1.

What is the InChIKey of (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is VFYSTCQWVDOPQD-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-4-27-14-18(15(2)26-27)11-17-13-23-22-7-5-16-12-19(28)6-8-20(16)21(22)9-10-25(23,3)24(17)29/h6,8,11-12,14,21-23,28H,4-5,7,9-10,13H2,1-3H3/b17-11+.

What are the key properties of (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 390.53 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-16-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 6211074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).