(8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C29H30N2O — CID 177401420

About (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 177401420) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 177401420
• Molecular Formula: C29H30N2O
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.24
• IUPAC Name: (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1ccc2ccccc2c1
• InChI: InChI=1S/C29H30N2O/c1-29-15-14-25-24-11-9-23(32)17-22(24)8-10-26(25)27(29)12-13-28(29)31-30-18-19-6-7-20-4-2-3-5-21(20)16-19/h2-7,9,11,16-18,25-27,32H,8,10,12-15H2,1H3/b30-18+,31-28+/t25-,26-,27+,29+/m1/s1
• InChIKey: IERIUAVXVSWJOK-IIFZRXTRSA-N
• XLogP: 6.88
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 177401420) is (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1ccc2ccccc2c1.

What is the InChIKey of (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is IERIUAVXVSWJOK-IIFZRXTRSA-N. The full InChI is InChI=1S/C29H30N2O/c1-29-15-14-25-24-11-9-23(32)17-22(24)8-10-26(25)27(29)12-13-28(29)31-30-18-19-6-7-20-4-2-3-5-21(20)16-19/h2-7,9,11,16-18,25-27,32H,8,10,12-15H2,1H3/b30-18+,31-28+/t25-,26-,27+,29+/m1/s1.

What are the key properties of (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

(8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 422.57 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 177401420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).