tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C25H38O2Si — CID 15713351

About tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 15713351) has the molecular formula C25H38O2Si and a molecular weight of 398.66 g/mol. Its IUPAC name is tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
• PubChem CID: 15713351
• Molecular Formula: C25H38O2Si
• Molecular Weight: 398.66 g/mol
• Exact Mass: 398.26
• IUPAC Name: tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12
• InChI: InChI=1S/C25H38O2Si/c1-24(2,3)28(6,7)27-23-13-12-22-21-10-8-17-16-18(26-5)9-11-19(17)20(21)14-15-25(22,23)4/h9,11,13,16,20-22H,8,10,12,14-15H2,1-7H3/t20-,21-,22+,25+/m1/s1
• InChIKey: QXOUBCRZQWSIAF-APDHKMKFSA-N
• XLogP: 7.07
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.66
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 15713351) is tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]12.

What is the InChIKey of tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

The InChIKey is QXOUBCRZQWSIAF-APDHKMKFSA-N. The full InChI is InChI=1S/C25H38O2Si/c1-24(2,3)28(6,7)27-23-13-12-22-21-10-8-17-16-18(26-5)9-11-19(17)20(21)14-15-25(22,23)4/h9,11,13,16,20-22H,8,10,12,14-15H2,1-7H3/t20-,21-,22+,25+/m1/s1.

What are the key properties of tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 398.66 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 15713351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).