1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile

C28H39N3O2 — CID 153333810

About 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile

1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile (PubChem CID 153333810) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile
• PubChem CID: 153333810
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile
• SMILES: CC[C@@H]1C[C@H](C(=C=O)Cn2cc(C#N)cn2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12
• InChI: InChI=1S/C28H39N3O2/c1-4-19-11-25(21(17-32)16-31-15-18(13-29)14-30-31)28(3)10-8-23-22-7-9-27(2,33)12-20(22)5-6-24(23)26(19)28/h14-15,19-20,22-26,33H,4-12,16H2,1-3H3/t19-,20-,22+,23-,24-,25-,26+,27-,28-/m1/s1
• InChIKey: QWOMDZMVNMGAIE-RUNFBKRQSA-N
• XLogP: 5.17
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile (CID 153333810) is 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile is CC[C@@H]1C[C@H](C(=C=O)Cn2cc(C#N)cn2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@H]43)[C@H]12.

What is the InChIKey of 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile?

The InChIKey is QWOMDZMVNMGAIE-RUNFBKRQSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-4-19-11-25(21(17-32)16-31-15-18(13-29)14-30-31)28(3)10-8-23-22-7-9-27(2,33)12-20(22)5-6-24(23)26(19)28/h14-15,19-20,22-26,33H,4-12,16H2,1-3H3/t19-,20-,22+,23-,24-,25-,26+,27-,28-/m1/s1.

What are the key properties of 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile?

1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile has a molecular weight of 449.64 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-15-ethyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxoprop-2-enyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 153333810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).