3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile

C25H33NO2Si — CID 53323868

About 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile

3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile (PubChem CID 53323868) has the molecular formula C25H33NO2Si and a molecular weight of 407.63 g/mol. Its IUPAC name is 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile
• PubChem CID: 53323868
• Molecular Formula: C25H33NO2Si
• Molecular Weight: 407.63 g/mol
• Exact Mass: 407.23
• IUPAC Name: 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CCC#N
• InChI: InChI=1S/C25H33NO2Si/c1-24-11-9-21-20-8-6-19(27)17-18(20)5-7-22(21)23(24)10-12-25(24,28)13-16-29(2,3)15-4-14-26/h6,8,17,21-23,27-28H,4-5,7,9-12,15H2,1-3H3/t21-,22-,23+,24+,25-/m1/s1
• InChIKey: PLIOMNQPWDHIAV-WJGLBBAVSA-N
• XLogP: 5.14
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile?

The IUPAC name of 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile (CID 53323868) is 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile.

What is the SMILES notation for 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile?

The canonical SMILES for 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CCC#N.

What is the InChIKey of 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile?

The InChIKey is PLIOMNQPWDHIAV-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H33NO2Si/c1-24-11-9-21-20-8-6-19(27)17-18(20)5-7-22(21)23(24)10-12-25(24,28)13-16-29(2,3)15-4-14-26/h6,8,17,21-23,27-28H,4-5,7,9-12,15H2,1-3H3/t21-,22-,23+,24+,25-/m1/s1.

What are the key properties of 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile?

3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile has a molecular weight of 407.63 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl-dimethylsilyl]propanenitrile is sourced from PubChem (CID 53323868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).