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

C28H42O2Si — CID 53321207

About (8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)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-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53321207) has the molecular formula C28H42O2Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)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-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 53321207
• Molecular Formula: C28H42O2Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.30
• IUPAC Name: (8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CCC(C)[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC
• InChI: InChI=1S/C28H42O2Si/c1-6-20(4)31(7-2,8-3)18-17-28(30)16-14-26-25-11-9-21-19-22(29)10-12-23(21)24(25)13-15-27(26,28)5/h10,12,19-20,24-26,29-30H,6-9,11,13-16H2,1-5H3/t20?,24-,25-,26+,27+,28-/m1/s1
• InChIKey: TXYMLNDWOMQMNA-PYSUCSTNSA-N
• XLogP: 6.81
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 (8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)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-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53321207) is (8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)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-[butan-2-yl(diethyl)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-[butan-2-yl(diethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CCC(C)[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC.

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

The InChIKey is TXYMLNDWOMQMNA-PYSUCSTNSA-N. The full InChI is InChI=1S/C28H42O2Si/c1-6-20(4)31(7-2,8-3)18-17-28(30)16-14-26-25-11-9-21-19-22(29)10-12-23(21)24(25)13-15-27(26,28)5/h10,12,19-20,24-26,29-30H,6-9,11,13-16H2,1-5H3/t20?,24-,25-,26+,27+,28-/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-17-[2-[butan-2-yl(diethyl)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-[butan-2-yl(diethyl)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 438.73 g/mol, XLogP of 6.81, 4 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-[butan-2-yl(diethyl)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 53321207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).