1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol

C27H48O2Si — CID 154181559

About 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol

1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol (PubChem CID 154181559) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol.

Molecular Properties

• Compound Name: 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol
• PubChem CID: 154181559
• Molecular Formula: C27H48O2Si
• Molecular Weight: 432.77 g/mol
• Exact Mass: 432.34
• IUPAC Name: 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol
• SMILES: CC[Si](CC)(CC)OCC(O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H48O2Si/c1-6-30(7-2,8-3)29-19-25(28)24-15-14-22-21-13-12-20-11-9-10-17-26(20,4)23(21)16-18-27(22,24)5/h15,20-23,25,28H,6-14,16-19H2,1-5H3/t20?,21-,22-,23-,25?,26-,27-/m0/s1
• InChIKey: MDDHDRIKKBQOAU-PWGKJNFUSA-N
• XLogP: 7.34
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.77
LogP ≤ 5	7.34
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-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol?

The IUPAC name of 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol (CID 154181559) is 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol.

What is the SMILES notation for 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol?

The canonical SMILES for 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol is CC[Si](CC)(CC)OCC(O)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol?

The InChIKey is MDDHDRIKKBQOAU-PWGKJNFUSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-6-30(7-2,8-3)29-19-25(28)24-15-14-22-21-13-12-20-11-9-10-17-26(20,4)23(21)16-18-27(22,24)5/h15,20-23,25,28H,6-14,16-19H2,1-5H3/t20?,21-,22-,23-,25?,26-,27-/m0/s1.

What are the key properties of 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol?

1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol has a molecular weight of 432.77 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol is sourced from PubChem (CID 154181559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).