1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone

C40H78O4Si3 — CID 71818488

About 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone

1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone (PubChem CID 71818488) has the molecular formula C40H78O4Si3 and a molecular weight of 707.32 g/mol. Its IUPAC name is 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone
• PubChem CID: 71818488
• Molecular Formula: C40H78O4Si3
• Molecular Weight: 707.32 g/mol
• Exact Mass: 706.52
• IUPAC Name: 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone
• SMILES: CC[Si](CC)(CC)O[C@]12CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]1(C)CC(C(C)=O)C1[C@@H]2CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C
• InChI: InChI=1S/C40H78O4Si3/c1-17-47(18-2,19-3)44-40-25-22-31(28-42-45(13,14)36(5,6)7)39(40,12)27-33(29(4)41)35-34(40)21-20-30-26-32(23-24-38(30,35)11)43-46(15,16)37(8,9)10/h30-35H,17-28H2,1-16H3/t30-,31-,32+,33?,34+,35?,38+,39-,40+/m1/s1
• InChIKey: CNWYAVFOSXRUTP-FFJUHRJJSA-N
• XLogP: 12.02
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.32
LogP ≤ 5	12.02
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 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone?

The IUPAC name of 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone (CID 71818488) is 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone.

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

The canonical SMILES for 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone is CC[Si](CC)(CC)O[C@]12CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]1(C)CC(C(C)=O)C1[C@@H]2CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]12C.

What is the InChIKey of 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone?

The InChIKey is CNWYAVFOSXRUTP-FFJUHRJJSA-N. The full InChI is InChI=1S/C40H78O4Si3/c1-17-47(18-2,19-3)44-40-25-22-31(28-42-45(13,14)36(5,6)7)39(40,12)27-33(29(4)41)35-34(40)21-20-30-26-32(23-24-38(30,35)11)43-46(15,16)37(8,9)10/h30-35H,17-28H2,1-16H3/t30-,31-,32+,33?,34+,35?,38+,39-,40+/m1/s1.

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

1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone has a molecular weight of 707.32 g/mol, XLogP of 12.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5R,8S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-14-triethylsilyloxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]ethanone is sourced from PubChem (CID 71818488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).