2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol

C26H40O2Si — CID 66959715

About 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol

2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol (PubChem CID 66959715) has the molecular formula C26H40O2Si and a molecular weight of 412.69 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol.

Molecular Properties

• Compound Name: 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
• PubChem CID: 66959715
• Molecular Formula: C26H40O2Si
• Molecular Weight: 412.69 g/mol
• Exact Mass: 412.28
• IUPAC Name: 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
• SMILES: CC12CCC3c4ccc(O[Si](C)(C)C(C)(C)C)cc4CCC3C1CCC2=CCO
• InChI: InChI=1S/C26H40O2Si/c1-25(2,3)29(5,6)28-20-9-11-21-18(17-20)7-10-23-22(21)13-15-26(4)19(14-16-27)8-12-24(23)26/h9,11,14,17,22-24,27H,7-8,10,12-13,15-16H2,1-6H3
• InChIKey: PLSCCUXRRYVQCS-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.69
LogP ≤ 5	6.85
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 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol?

The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol (CID 66959715) is 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol.

What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol?

The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol is CC12CCC3c4ccc(O[Si](C)(C)C(C)(C)C)cc4CCC3C1CCC2=CCO.

What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol?

The InChIKey is PLSCCUXRRYVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2Si/c1-25(2,3)29(5,6)28-20-9-11-21-18(17-20)7-10-23-22(21)13-15-26(4)19(14-16-27)8-12-24(23)26/h9,11,14,17,22-24,27H,7-8,10,12-13,15-16H2,1-6H3.

What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol?

2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol has a molecular weight of 412.69 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol is sourced from PubChem (CID 66959715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).