3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C24H34O2Si — CID 91744374

About 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 91744374) has the molecular formula C24H34O2Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 91744374
• Molecular Formula: C24H34O2Si
• Molecular Weight: 382.62 g/mol
• Exact Mass: 382.23
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3C(=CCc4cc(O[Si](C)(C)C(C)(C)C)ccc43)C1CCC2=O
• InChI: InChI=1S/C24H34O2Si/c1-23(2,3)27(5,6)26-17-8-10-18-16(15-17)7-9-20-19(18)13-14-24(4)21(20)11-12-22(24)25/h8-10,15,19,21H,7,11-14H2,1-6H3
• InChIKey: NJJYZCUNZOVVFZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 91744374) is 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is CC12CCC3C(=CCc4cc(O[Si](C)(C)C(C)(C)C)ccc43)C1CCC2=O.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is NJJYZCUNZOVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2Si/c1-23(2,3)27(5,6)26-17-8-10-18-16(15-17)7-9-20-19(18)13-14-24(4)21(20)11-12-22(24)25/h8-10,15,19,21H,7,11-14H2,1-6H3.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?

3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 382.62 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91744374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).