2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile

C22H29NO — CID 91043214

About 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile

2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile (PubChem CID 91043214) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile
• PubChem CID: 91043214
• Molecular Formula: C22H29NO
• Molecular Weight: 323.48 g/mol
• Exact Mass: 323.22
• IUPAC Name: 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile
• SMILES: C=C(C#N)C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H29NO/c1-14(13-23)11-16-4-8-21-20-6-3-15-12-17(24)5-7-18(15)19(20)9-10-22(16,21)2/h12,16,18-21H,1,3-11H2,2H3/t16-,18-,19+,20+,21-,22+/m0/s1
• InChIKey: DGYKDFQIYVLMLK-ZTRCUUGNSA-N
• XLogP: 5.21
• TPSA: 40.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.48
LogP ≤ 5	5.21
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,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile?

The IUPAC name of 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile (CID 91043214) is 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile.

What is the SMILES notation for 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile?

The canonical SMILES for 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile is C=C(C#N)C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile?

The InChIKey is DGYKDFQIYVLMLK-ZTRCUUGNSA-N. The full InChI is InChI=1S/C22H29NO/c1-14(13-23)11-16-4-8-21-20-6-3-15-12-17(24)5-7-18(15)19(20)9-10-22(16,21)2/h12,16,18-21H,1,3-11H2,2H3/t16-,18-,19+,20+,21-,22+/m0/s1.

What are the key properties of 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile?

2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile has a molecular weight of 323.48 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 91043214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).