17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H35F5O2Si — CID 625149

About 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 625149) has the molecular formula C28H35F5O2Si and a molecular weight of 526.66 g/mol. Its IUPAC name is 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 625149
• Molecular Formula: C28H35F5O2Si
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.23
• IUPAC Name: 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C28H35F5O2Si/c1-26-11-8-16(34)14-15(26)6-7-17-18(26)9-12-27(2)19(17)10-13-28(27,3)35-36(4,5)25-23(32)21(30)20(29)22(31)24(25)33/h14,17-19H,6-13H2,1-5H3
• InChIKey: FBCKEOJMRYSUDK-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 625149) is 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is FBCKEOJMRYSUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F5O2Si/c1-26-11-8-16(34)14-15(26)6-7-17-18(26)9-12-27(2)19(17)10-13-28(27,3)35-36(4,5)25-23(32)21(30)20(29)22(31)24(25)33/h14,17-19H,6-13H2,1-5H3.

What are the key properties of 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 526.66 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]oxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 625149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).