(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile

C28H47NO2Si — CID 10695178

About (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile

(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile (PubChem CID 10695178) has the molecular formula C28H47NO2Si and a molecular weight of 457.78 g/mol. Its IUPAC name is (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile.

Molecular Properties

• Compound Name: (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile
• PubChem CID: 10695178
• Molecular Formula: C28H47NO2Si
• Molecular Weight: 457.78 g/mol
• Exact Mass: 457.34
• IUPAC Name: (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile
• SMILES: CC(C#N)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H47NO2Si/c1-18(17-29)25-24(30)16-23-21-10-9-19-15-20(31-32(7,8)26(2,3)4)11-13-27(19,5)22(21)12-14-28(23,25)6/h18-23,25H,9-16H2,1-8H3/t18?,19-,20-,21+,22-,23-,25-,27-,28-/m0/s1
• InChIKey: UFVYJEZKFKPAFO-FAUUPZIISA-N
• XLogP: 7.37
• TPSA: 50.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.78
LogP ≤ 5	7.37
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 (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile?

The IUPAC name of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile (CID 10695178) is (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile.

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

The canonical SMILES for (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile is CC(C#N)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile?

The InChIKey is UFVYJEZKFKPAFO-FAUUPZIISA-N. The full InChI is InChI=1S/C28H47NO2Si/c1-18(17-29)25-24(30)16-23-21-10-9-19-15-20(31-32(7,8)26(2,3)4)11-13-27(19,5)22(21)12-14-28(23,25)6/h18-23,25H,9-16H2,1-8H3/t18?,19-,20-,21+,22-,23-,25-,27-,28-/m0/s1.

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

(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile has a molecular weight of 457.78 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanenitrile is sourced from PubChem (CID 10695178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).