17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C25H39IO2Si — CID 22671186

About 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22671186) has the molecular formula C25H39IO2Si and a molecular weight of 526.58 g/mol. Its IUPAC name is 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 22671186
• Molecular Formula: C25H39IO2Si
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.18
• IUPAC Name: 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC12CC=C3C(CCC4=CC(=O)CCC43CI)C1CCC2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H39IO2Si/c1-23(2,3)29(5,6)28-22-10-9-20-19-8-7-17-15-18(27)11-14-25(17,16-26)21(19)12-13-24(20,22)4/h12,15,19-20,22H,7-11,13-14,16H2,1-6H3
• InChIKey: WKVPIVMWHOEWJK-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 22671186) is 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC12CC=C3C(CCC4=CC(=O)CCC43CI)C1CCC2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is WKVPIVMWHOEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39IO2Si/c1-23(2,3)29(5,6)28-22-10-9-20-19-8-7-17-15-18(27)11-14-25(17,16-26)21(19)12-13-24(20,22)4/h12,15,19-20,22H,7-11,13-14,16H2,1-6H3.

What are the key properties of 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 526.58 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[tert-butyl(dimethyl)silyl]oxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22671186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).