(8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C29H37N3O — CID 100806710

About (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 100806710) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 100806710
• Molecular Formula: C29H37N3O
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.29
• IUPAC Name: (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCN(CC)c1ccc(/C=N\N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1
• InChI: InChI=1S/C29H37N3O/c1-4-32(5-2)22-9-6-20(7-10-22)19-30-31-28-15-14-27-26-12-8-21-18-23(33)11-13-24(21)25(26)16-17-29(27,28)3/h6-7,9-11,13,18-19,25-27,33H,4-5,8,12,14-17H2,1-3H3/b30-19-,31-28-/t25-,26+,27+,29+/m0/s1
• InChIKey: XLLVCEWUWMRFCJ-JTHMUIRTSA-N
• XLogP: 6.57
• TPSA: 48.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 100806710) is (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CCN(CC)c1ccc(/C=N\N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cc1.

What is the InChIKey of (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is XLLVCEWUWMRFCJ-JTHMUIRTSA-N. The full InChI is InChI=1S/C29H37N3O/c1-4-32(5-2)22-9-6-20(7-10-22)19-30-31-28-15-14-27-26-12-8-21-18-23(33)11-13-24(21)25(26)16-17-29(27,28)3/h6-7,9-11,13,18-19,25-27,33H,4-5,8,12,14-17H2,1-3H3/b30-19-,31-28-/t25-,26+,27+,29+/m0/s1.

What are the key properties of (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 443.64 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 100806710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).