1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C28H50O2Si — CID 90374077

About 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 90374077) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• PubChem CID: 90374077
• Molecular Formula: C28H50O2Si
• Molecular Weight: 446.79 g/mol
• Exact Mass: 446.36
• IUPAC Name: 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• SMILES: C=C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)O
• InChI: InChI=1S/C28H50O2Si/c1-9-28-17-15-24-22(25(28)13-12-23(28)19(2)29)11-10-20-18-21(14-16-27(20,24)6)30-31(7,8)26(3,4)5/h9,19-25,29H,1,10-18H2,2-8H3/t19?,20-,21+,22+,23+,24-,25-,27-,28+/m0/s1
• InChIKey: FKINMGXNNCAQRG-USGWOIBCSA-N
• XLogP: 7.58
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.79
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

The IUPAC name of 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 90374077) is 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

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

The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is C=C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(C)O.

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

The InChIKey is FKINMGXNNCAQRG-USGWOIBCSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-9-28-17-15-24-22(25(28)13-12-23(28)19(2)29)11-10-20-18-21(14-16-27(20,24)6)30-31(7,8)26(3,4)5/h9,19-25,29H,1,10-18H2,2-8H3/t19?,20-,21+,22+,23+,24-,25-,27-,28+/m0/s1.

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

1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 446.79 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 90374077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).