2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile

C24H32N2O — CID 71481909

About 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile

2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile (PubChem CID 71481909) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile
• PubChem CID: 71481909
• Molecular Formula: C24H32N2O
• Molecular Weight: 364.53 g/mol
• Exact Mass: 364.25
• IUPAC Name: 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile
• SMILES: CC(=C(C#N)C#N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H32N2O/c1-15(16(13-25)14-26)20-6-7-21-19-5-4-17-12-18(27)8-10-23(17,2)22(19)9-11-24(20,21)3/h4,18-22,27H,5-12H2,1-3H3/t18-,19-,20+,21-,22-,23-,24+/m0/s1
• InChIKey: NHMYDJRFBPWNCH-CVGDDBFFSA-N
• XLogP: 5.29
• TPSA: 67.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile?

The IUPAC name of 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile (CID 71481909) is 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile.

What is the SMILES notation for 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile?

The canonical SMILES for 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile?

The InChIKey is NHMYDJRFBPWNCH-CVGDDBFFSA-N. The full InChI is InChI=1S/C24H32N2O/c1-15(16(13-25)14-26)20-6-7-21-19-5-4-17-12-18(27)8-10-23(17,2)22(19)9-11-24(20,21)3/h4,18-22,27H,5-12H2,1-3H3/t18-,19-,20+,21-,22-,23-,24+/m0/s1.

What are the key properties of 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile?

2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile has a molecular weight of 364.53 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 71481909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).