1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone

C28H41N3O4S — CID 156680619

About 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone

1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone (PubChem CID 156680619) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
• PubChem CID: 156680619
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
• SMILES: [C-]#[N+]c1cnn(CC(=O)[C@H]2CC(S(=O)(=O)C(C)C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
• InChI: InChI=1S/C28H41N3O4S/c1-17(2)36(34,35)25-12-23(24(32)16-31-15-19(29-5)14-30-31)28(4)11-9-21-20-8-10-27(3,33)13-18(20)6-7-22(21)26(25)28/h14-15,17-18,20-23,25-26,33H,6-13,16H2,1-4H3/t18-,20+,21-,22-,23-,25?,26-,27-,28-/m1/s1
• InChIKey: QSRBIDNNCAXJJB-GPIKNJSOSA-N
• XLogP: 4.82
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone (CID 156680619) is 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone is [C-]#[N+]c1cnn(CC(=O)[C@H]2CC(S(=O)(=O)C(C)C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1.

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

The InChIKey is QSRBIDNNCAXJJB-GPIKNJSOSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-17(2)36(34,35)25-12-23(24(32)16-31-15-19(29-5)14-30-31)28(4)11-9-21-20-8-10-27(3,33)13-18(20)6-7-22(21)26(25)28/h14-15,17-18,20-23,25-26,33H,6-13,16H2,1-4H3/t18-,20+,21-,22-,23-,25?,26-,27-,28-/m1/s1.

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

1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone has a molecular weight of 515.72 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone is sourced from PubChem (CID 156680619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).