3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile

C26H37NO3Si — CID 67348930

About 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile

3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile (PubChem CID 67348930) has the molecular formula C26H37NO3Si and a molecular weight of 439.67 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
• PubChem CID: 67348930
• Molecular Formula: C26H37NO3Si
• Molecular Weight: 439.67 g/mol
• Exact Mass: 439.25
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
• SMILES: COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CCC2(C)C(=O)C(C#N)CC12
• InChI: InChI=1S/C26H37NO3Si/c1-25(2,3)31(6,7)30-23-13-16-8-9-19-18(20(16)14-22(23)29-5)10-11-26(4)21(19)12-17(15-27)24(26)28/h13-14,17-19,21H,8-12H2,1-7H3
• InChIKey: SBELTOWZXKKWBP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile (CID 67348930) is 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile is COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CCC2(C)C(=O)C(C#N)CC12.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile?

The InChIKey is SBELTOWZXKKWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3Si/c1-25(2,3)31(6,7)30-23-13-16-8-9-19-18(20(16)14-22(23)29-5)10-11-26(4)21(19)12-17(15-27)24(26)28/h13-14,17-19,21H,8-12H2,1-7H3.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile?

3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile has a molecular weight of 439.67 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile is sourced from PubChem (CID 67348930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).