2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile

C23H27NO — CID 173104696

About 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile

2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile (PubChem CID 173104696) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile.

Molecular Properties

• Compound Name: 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
• PubChem CID: 173104696
• Molecular Formula: C23H27NO
• Molecular Weight: 333.48 g/mol
• Exact Mass: 333.21
• IUPAC Name: 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
• SMILES: C=C1C(=C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=CC#N
• InChI: InChI=1S/C23H27NO/c1-14-15(2)21-18-6-5-16-13-17(25)7-10-22(16,3)20(18)8-11-23(21,4)19(14)9-12-24/h9,13,18,20-21H,1-2,5-8,10-11H2,3-4H3/t18-,20-,21+,22+,23-/m1/s1
• InChIKey: VJDXMIKBHKNLBI-LFDQFFAPSA-N
• XLogP: 5.30
• TPSA: 40.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	333.48
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile?

The IUPAC name of 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile (CID 173104696) is 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile.

What is the SMILES notation for 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile?

The canonical SMILES for 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile is C=C1C(=C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=CC#N.

What is the InChIKey of 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile?

The InChIKey is VJDXMIKBHKNLBI-LFDQFFAPSA-N. The full InChI is InChI=1S/C23H27NO/c1-14-15(2)21-18-6-5-16-13-17(25)7-10-22(16,3)20(18)8-11-23(21,4)19(14)9-12-24/h9,13,18,20-21H,1-2,5-8,10-11H2,3-4H3/t18-,20-,21+,22+,23-/m1/s1.

What are the key properties of 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile?

2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile has a molecular weight of 333.48 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,9R,10R,13S,14R)-10,13-dimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile is sourced from PubChem (CID 173104696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).