[13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C26H42O4Si2 — CID 635399

About [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 635399) has the molecular formula C26H42O4Si2 and a molecular weight of 474.79 g/mol. Its IUPAC name is [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 635399
• Molecular Formula: C26H42O4Si2
• Molecular Weight: 474.79 g/mol
• Exact Mass: 474.26
• IUPAC Name: [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)OC1CCC2C3CCc4cc(O[Si](C)(C)C)ccc4C3C(O[Si](C)(C)C)CC12C
• InChI: InChI=1S/C26H42O4Si2/c1-17(27)28-24-14-13-22-21-11-9-18-15-19(29-31(3,4)5)10-12-20(18)25(21)23(16-26(22,24)2)30-32(6,7)8/h10,12,15,21-25H,9,11,13-14,16H2,1-8H3
• InChIKey: AEGBKQCTQGIXLI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 635399) is [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CCC2C3CCc4cc(O[Si](C)(C)C)ccc4C3C(O[Si](C)(C)C)CC12C.

What is the InChIKey of [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is AEGBKQCTQGIXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4Si2/c1-17(27)28-24-14-13-22-21-11-9-18-15-19(29-31(3,4)5)10-12-20(18)25(21)23(16-26(22,24)2)30-32(6,7)8/h10,12,15,21-25H,9,11,13-14,16H2,1-8H3.

What are the key properties of [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 474.79 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 635399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).