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

C28H43N3O2 — CID 169292588

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

2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile (PubChem CID 169292588) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
• PubChem CID: 169292588
• Molecular Formula: C28H43N3O2
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.34
• IUPAC Name: 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
• SMILES: CCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cn4nccc4C#N)CC[C@@H]32)C1
• InChI: InChI=1S/C28H43N3O2/c1-4-33-18-28(32)13-10-22-20(15-28)5-6-24-23(22)9-12-27(3)25(7-8-26(24)27)19(2)17-31-21(16-29)11-14-30-31/h11,14,19-20,22-26,32H,4-10,12-13,15,17-18H2,1-3H3/t19-,20+,22+,23-,24-,25-,26+,27-,28-/m1/s1
• InChIKey: VNFRNWAWEDTGIQ-ZHALPIQQSA-N
• XLogP: 5.43
• TPSA: 71.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile (CID 169292588) is 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile.

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

The canonical SMILES for 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile is CCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cn4nccc4C#N)CC[C@@H]32)C1.

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

The InChIKey is VNFRNWAWEDTGIQ-ZHALPIQQSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-4-33-18-28(32)13-10-22-20(15-28)5-6-24-23(22)9-12-27(3)25(7-8-26(24)27)19(2)17-31-21(16-29)11-14-30-31/h11,14,19-20,22-26,32H,4-10,12-13,15,17-18H2,1-3H3/t19-,20+,22+,23-,24-,25-,26+,27-,28-/m1/s1.

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

2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile has a molecular weight of 453.67 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 169292588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).