(8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C28H33NO2 — CID 11112475

About (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11112475) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 11112475
• Molecular Formula: C28H33NO2
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.25
• IUPAC Name: (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-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\c3ccc(N(C)C)cc3)C[C@@H]12
• InChI: InChI=1S/C28H33NO2/c1-28-14-13-24-23-12-10-22(31-4)16-19(23)7-11-25(24)26(28)17-20(27(28)30)15-18-5-8-21(9-6-18)29(2)3/h5-6,8-10,12,15-16,24-26H,7,11,13-14,17H2,1-4H3/b20-15-/t24-,25-,26+,28+/m1/s1
• InChIKey: LDMKWZWZDAKONI-ISMOPVKBSA-N
• XLogP: 5.88
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 11112475) is (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-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\c3ccc(N(C)C)cc3)C[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is LDMKWZWZDAKONI-ISMOPVKBSA-N. The full InChI is InChI=1S/C28H33NO2/c1-28-14-13-24-23-12-10-22(31-4)16-19(23)7-11-25(24)26(28)17-20(27(28)30)15-18-5-8-21(9-6-18)29(2)3/h5-6,8-10,12,15-16,24-26H,7,11,13-14,17H2,1-4H3/b20-15-/t24-,25-,26+,28+/m1/s1.

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

(8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 415.58 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,16Z)-16-[[4-(dimethylamino)phenyl]methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11112475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).