1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile

C28H41N3O2 — CID 165102732

About 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile

1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile (PubChem CID 165102732) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile
• PubChem CID: 165102732
• Molecular Formula: C28H41N3O2
• Molecular Weight: 451.66 g/mol
• Exact Mass: 451.32
• IUPAC Name: 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile
• SMILES: C=C(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COCC)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H41N3O2/c1-4-33-18-28(32)12-10-22-21(13-28)5-6-24-23(22)9-11-27(3)25(7-8-26(24)27)19(2)16-31-17-20(14-29)15-30-31/h15,17,21-26,32H,2,4-13,16,18H2,1,3H3/t21-,22-,23+,24+,25+,26-,27+,28+/m0/s1
• InChIKey: DVYCOQRYNNHJGJ-ORSNSBPFSA-N
• XLogP: 5.35
• 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	451.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile (CID 165102732) is 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile is C=C(Cn1cc(C#N)cn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COCC)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile?

The InChIKey is DVYCOQRYNNHJGJ-ORSNSBPFSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-4-33-18-28(32)12-10-22-21(13-28)5-6-24-23(22)9-11-27(3)25(7-8-26(24)27)19(2)16-31-17-20(14-29)15-30-31/h15,17,21-26,32H,2,4-13,16,18H2,1,3H3/t21-,22-,23+,24+,25+,26-,27+,28+/m0/s1.

What are the key properties of 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile?

1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile has a molecular weight of 451.66 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-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]prop-2-enyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 165102732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).