(8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C30H32N2O2 — CID 97182556

About (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 97182556) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 97182556
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@@H]12
• InChI: InChI=1S/C30H32N2O2/c1-30-14-13-25-24-12-10-23(34-3)16-20(24)9-11-26(25)27(30)17-21(29(30)33)15-22-18-28(32(2)31-22)19-7-5-4-6-8-19/h4-8,10,12,15-16,18,25-27H,9,11,13-14,17H2,1-3H3/b21-15+/t25-,26-,27-,30-/m0/s1
• InChIKey: IFMNPHXKQINIIN-NRLKPETBSA-N
• XLogP: 6.21
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
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 (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 97182556) is (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3cc(-c4ccccc4)n(C)n3)C[C@@H]12.

What is the InChIKey of (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is IFMNPHXKQINIIN-NRLKPETBSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-30-14-13-25-24-12-10-23(34-3)16-20(24)9-11-26(25)27(30)17-21(29(30)33)15-22-18-28(32(2)31-22)19-7-5-4-6-8-19/h4-8,10,12,15-16,18,25-27H,9,11,13-14,17H2,1-3H3/b21-15+/t25-,26-,27-,30-/m0/s1.

What are the key properties of (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 452.60 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,13S,14S,16E)-3-methoxy-13-methyl-16-[(1-methyl-5-phenylpyrazol-3-yl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 97182556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).