(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile

C23H29NO — CID 11163473

About (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile

(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile (PubChem CID 11163473) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile
• PubChem CID: 11163473
• Molecular Formula: C23H29NO
• Molecular Weight: 335.49 g/mol
• Exact Mass: 335.22
• IUPAC Name: (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile
• SMILES: CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C(\C)C#N)CC[C@@H]12
• InChI: InChI=1S/C23H29NO/c1-4-15-11-19-16(12-22(15)25)5-6-18-17(19)9-10-23(3)20(14(2)13-24)7-8-21(18)23/h11-12,17-18,21,25H,4-10H2,1-3H3/b20-14+/t17-,18+,21-,23+/m0/s1
• InChIKey: JJOKGTHQMACJCF-YWYFCSRCSA-N
• XLogP: 5.65
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
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 (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile?

The IUPAC name of (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile (CID 11163473) is (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile.

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

The canonical SMILES for (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile is CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C(\C)C#N)CC[C@@H]12.

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

The InChIKey is JJOKGTHQMACJCF-YWYFCSRCSA-N. The full InChI is InChI=1S/C23H29NO/c1-4-15-11-19-16(12-22(15)25)5-6-18-17(19)9-10-23(3)20(14(2)13-24)7-8-21(18)23/h11-12,17-18,21,25H,4-10H2,1-3H3/b20-14+/t17-,18+,21-,23+/m0/s1.

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

(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile has a molecular weight of 335.49 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile is sourced from PubChem (CID 11163473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).