(8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C23H31BrO2Si — CID 53319811

About (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53319811) has the molecular formula C23H31BrO2Si and a molecular weight of 447.49 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 53319811
• Molecular Formula: C23H31BrO2Si
• Molecular Weight: 447.49 g/mol
• Exact Mass: 446.13
• IUPAC Name: (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CBr
• InChI: InChI=1S/C23H31BrO2Si/c1-22-10-8-19-18-7-5-17(25)14-16(18)4-6-20(19)21(22)9-11-23(22,26)12-13-27(2,3)15-24/h5,7,14,19-21,25-26H,4,6,8-11,15H2,1-3H3/t19-,20-,21+,22+,23-/m1/s1
• InChIKey: WASDDOBMLOQVSW-MHMIHQHRSA-N
• XLogP: 5.16
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53319811) is (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CBr.

What is the InChIKey of (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is WASDDOBMLOQVSW-MHMIHQHRSA-N. The full InChI is InChI=1S/C23H31BrO2Si/c1-22-10-8-19-18-7-5-17(25)14-16(18)4-6-20(19)21(22)9-11-23(22,26)12-13-27(2,3)15-24/h5,7,14,19-21,25-26H,4,6,8-11,15H2,1-3H3/t19-,20-,21+,22+,23-/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 447.49 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53319811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).