10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C26H33NO4 — CID 2940480

About 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 2940480) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 2940480
• Molecular Formula: C26H33NO4
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.24
• IUPAC Name: 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: CC12CCC(O)CC1=CCC1C2CCC2(C)C(O)C(=Cc3ccc([N+](=O)[O-])cc3)CC12
• InChI: InChI=1S/C26H33NO4/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(7-4-16)27(30)31/h3-7,13,20-24,28-29H,8-12,14-15H2,1-2H3
• InChIKey: CHCOIPAZGMXLFP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 83.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 2940480) is 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(O)C(=Cc3ccc([N+](=O)[O-])cc3)CC12.

What is the InChIKey of 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is CHCOIPAZGMXLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(7-4-16)27(30)31/h3-7,13,20-24,28-29H,8-12,14-15H2,1-2H3.

What are the key properties of 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?

10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 423.55 g/mol, XLogP of 5.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 2940480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).