(5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

C23H36O2Si — CID 91743752

About (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

(5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91743752) has the molecular formula C23H36O2Si and a molecular weight of 372.63 g/mol. Its IUPAC name is (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 91743752
• Molecular Formula: C23H36O2Si
• Molecular Weight: 372.63 g/mol
• Exact Mass: 372.25
• IUPAC Name: (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C#C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C23H36O2Si/c1-6-23(25-26(3,4)5)14-12-21-20-9-7-16-15-17(24)8-10-18(16)19(20)11-13-22(21,23)2/h1,16,18-21H,7-15H2,2-5H3/t16-,18+,19-,20-,21+,22+,23-/m1/s1
• InChIKey: CDGZEPUTJDDTNE-HFHGAESMSA-N
• XLogP: 5.43
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 91743752) is (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is C#C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.

What is the InChIKey of (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is CDGZEPUTJDDTNE-HFHGAESMSA-N. The full InChI is InChI=1S/C23H36O2Si/c1-6-23(25-26(3,4)5)14-12-21-20-9-7-16-15-17(24)8-10-18(16)19(20)11-13-22(21,23)2/h1,16,18-21H,7-15H2,2-5H3/t16-,18+,19-,20-,21+,22+,23-/m1/s1.

What are the key properties of (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?

(5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 372.63 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91743752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).