3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H37F3O2Si — CID 91694248

About 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 91694248) has the molecular formula C24H37F3O2Si and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 91694248
• Molecular Formula: C24H37F3O2Si
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.25
• IUPAC Name: 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3C(CC=C4CC(O[Si](C)(C)CCC(F)(F)F)CCC43C)C1CCC2=O
• InChI: InChI=1S/C24H37F3O2Si/c1-22-11-9-17(29-30(3,4)14-13-24(25,26)27)15-16(22)5-6-18-19-7-8-21(28)23(19,2)12-10-20(18)22/h5,17-20H,6-15H2,1-4H3
• InChIKey: CTDJVVFETUOWMZ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	7.06
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-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 91694248) is 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CC=C4CC(O[Si](C)(C)CCC(F)(F)F)CCC43C)C1CCC2=O.

What is the InChIKey of 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is CTDJVVFETUOWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O2Si/c1-22-11-9-17(29-30(3,4)14-13-24(25,26)27)15-16(22)5-6-18-19-7-8-21(28)23(19,2)12-10-20(18)22/h5,17-20H,6-15H2,1-4H3.

What are the key properties of 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 442.64 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl(3,3,3-trifluoropropyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91694248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).