(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H40N2O — CID 158449242

About (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 158449242) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 158449242
• Molecular Formula: C26H40N2O
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.31
• IUPAC Name: (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H40N2O/c1-17(16-28-13-5-12-27-28)23-8-9-24-21-7-6-19-15-26(4,29)18(2)14-22(19)20(21)10-11-25(23,24)3/h5,12-13,18-24,29H,1,6-11,14-16H2,2-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1
• InChIKey: DUJGJGUVSBCHDP-MZBJZJCLSA-N
• XLogP: 5.71
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 158449242) is (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1cccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)[C@@H](C)C[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is DUJGJGUVSBCHDP-MZBJZJCLSA-N. The full InChI is InChI=1S/C26H40N2O/c1-17(16-28-13-5-12-27-28)23-8-9-24-21-7-6-19-15-26(4,29)18(2)14-22(19)20(21)10-11-25(23,24)3/h5,12-13,18-24,29H,1,6-11,14-16H2,2-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1.

What are the key properties of (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 396.62 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R,8R,9R,10S,13S,14S,17S)-2,3,13-trimethyl-17-(3-pyrazol-1-ylprop-1-en-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 158449242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).