17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one

C25H40O2Si — CID 91744762

About 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91744762) has the molecular formula C25H40O2Si and a molecular weight of 400.68 g/mol. Its IUPAC name is 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 91744762
• Molecular Formula: C25H40O2Si
• Molecular Weight: 400.68 g/mol
• Exact Mass: 400.28
• IUPAC Name: 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H40O2Si/c1-7-25-15-14-20-19-11-9-18(26)16-17(19)8-10-21(20)22(25)12-13-23(25)27-28(5,6)24(2,3)4/h13,16,19-22H,7-12,14-15H2,1-6H3
• InChIKey: UJBPIZHCZIVPCN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.68
LogP ≤ 5	7.03
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 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91744762) is 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for 17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCC12CCC3C4CCC(=O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C.

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

The InChIKey is UJBPIZHCZIVPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2Si/c1-7-25-15-14-20-19-11-9-18(26)16-17(19)8-10-21(20)22(25)12-13-23(25)27-28(5,6)24(2,3)4/h13,16,19-22H,7-12,14-15H2,1-6H3.

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

17-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 400.68 g/mol, XLogP of 7.03, 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-13-ethyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91744762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).