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

C27H40O2Si — CID 631423

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

3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 631423) has the molecular formula C27H40O2Si and a molecular weight of 424.70 g/mol. Its IUPAC name is 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 631423
• Molecular Formula: C27H40O2Si
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.28
• IUPAC Name: 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3C(CCC4CC(O[Si](C)(C)c5ccccc5)CCC43C)C1CCC2=O
• InChI: InChI=1S/C27H40O2Si/c1-26-16-14-20(29-30(3,4)21-8-6-5-7-9-21)18-19(26)10-11-22-23-12-13-25(28)27(23,2)17-15-24(22)26/h5-9,19-20,22-24H,10-18H2,1-4H3
• InChIKey: BYPVNQZWFGJFLG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.70
LogP ≤ 5	6.10
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 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 631423) is 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CCC4CC(O[Si](C)(C)c5ccccc5)CCC43C)C1CCC2=O.

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

The InChIKey is BYPVNQZWFGJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2Si/c1-26-16-14-20(29-30(3,4)21-8-6-5-7-9-21)18-19(26)10-11-22-23-12-13-25(28)27(23,2)17-15-24(22)26/h5-9,19-20,22-24H,10-18H2,1-4H3.

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

3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 424.70 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl(phenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 631423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).