(9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile

C25H35NO2Si — CID 134917452

About (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile

(9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile (PubChem CID 134917452) has the molecular formula C25H35NO2Si and a molecular weight of 409.65 g/mol. Its IUPAC name is (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile.

Molecular Properties

• Compound Name: (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile
• PubChem CID: 134917452
• Molecular Formula: C25H35NO2Si
• Molecular Weight: 409.65 g/mol
• Exact Mass: 409.24
• IUPAC Name: (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C3CCC(=O)[C@@]3(C)CC[C@]21C#N
• InChI: InChI=1S/C25H35NO2Si/c1-23(2,3)29(5,6)28-18-8-10-19-17(15-18)7-9-21-20-11-12-22(27)24(20,4)13-14-25(19,21)16-26/h8,10,15,20-21H,7,9,11-14H2,1-6H3/t20?,21?,24-,25-/m0/s1
• InChIKey: ISGRTEHEJWJVNT-WXESENMXSA-N
• XLogP: 6.17
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile (CID 134917452) is (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile.

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

The canonical SMILES for (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C3CCC(=O)[C@@]3(C)CC[C@]21C#N.

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

The InChIKey is ISGRTEHEJWJVNT-WXESENMXSA-N. The full InChI is InChI=1S/C25H35NO2Si/c1-23(2,3)29(5,6)28-18-8-10-19-17(15-18)7-9-21-20-11-12-22(27)24(20,4)13-14-25(19,21)16-26/h8,10,15,20-21H,7,9,11-14H2,1-6H3/t20?,21?,24-,25-/m0/s1.

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

(9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile has a molecular weight of 409.65 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-9-carbonitrile is sourced from PubChem (CID 134917452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).