17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C35H40N2O3 — CID 4773649

About 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 4773649) has the molecular formula C35H40N2O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 4773649
• Molecular Formula: C35H40N2O3
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.30
• IUPAC Name: 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: COc1ccc(C=NN=C2CCC3C4CCc5cc(O)ccc5C4CCC23C)cc1COc1cccc(C)c1C
• InChI: InChI=1S/C35H40N2O3/c1-22-6-5-7-32(23(22)2)40-21-26-18-24(8-14-33(26)39-4)20-36-37-34-15-13-31-30-11-9-25-19-27(38)10-12-28(25)29(30)16-17-35(31,34)3/h5-8,10,12,14,18-20,29-31,38H,9,11,13,15-17,21H2,1-4H3
• InChIKey: HKRBWQFLFNXGLI-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 4773649) is 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is COc1ccc(C=NN=C2CCC3C4CCc5cc(O)ccc5C4CCC23C)cc1COc1cccc(C)c1C.

What is the InChIKey of 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is HKRBWQFLFNXGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O3/c1-22-6-5-7-32(23(22)2)40-21-26-18-24(8-14-33(26)39-4)20-36-37-34-15-13-31-30-11-9-25-19-27(38)10-12-28(25)29(30)16-17-35(31,34)3/h5-8,10,12,14,18-20,29-31,38H,9,11,13,15-17,21H2,1-4H3.

What are the key properties of 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 536.72 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 4773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).