[(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane

C44H80O4Si3 — CID 86760140

About [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane

[(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane (PubChem CID 86760140) has the molecular formula C44H80O4Si3 and a molecular weight of 757.38 g/mol. Its IUPAC name is [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane
• PubChem CID: 86760140
• Molecular Formula: C44H80O4Si3
• Molecular Weight: 757.38 g/mol
• Exact Mass: 756.54
• IUPAC Name: [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)OC(C)(C)C/C=C/OCC1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C44H80O4Si3/c1-18-51(19-2,20-3)48-42(10,11)27-21-29-45-32-34-23-25-37-36-24-22-33-30-35(46-49(14,15)40(4,5)6)31-39(47-50(16,17)41(7,8)9)44(33,13)38(36)26-28-43(34,37)12/h21-24,29,35,37-39H,18-20,25-28,30-32H2,1-17H3/b29-21+/t35-,37+,38+,39+,43-,44+/m1/s1
• InChIKey: NRTKSEHKQPECSE-NBPWIGTCSA-N
• XLogP: 13.52
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.38
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane?

The IUPAC name of [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane (CID 86760140) is [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane.

What is the SMILES notation for [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane?

The canonical SMILES for [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)C/C=C/OCC1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane?

The InChIKey is NRTKSEHKQPECSE-NBPWIGTCSA-N. The full InChI is InChI=1S/C44H80O4Si3/c1-18-51(19-2,20-3)48-42(10,11)27-21-29-45-32-34-23-25-37-36-24-22-33-30-35(46-49(14,15)40(4,5)6)31-39(47-50(16,17)41(7,8)9)44(33,13)38(36)26-28-43(34,37)12/h21-24,29,35,37-39H,18-20,25-28,30-32H2,1-17H3/b29-21+/t35-,37+,38+,39+,43-,44+/m1/s1.

What are the key properties of [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane?

[(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane has a molecular weight of 757.38 g/mol, XLogP of 13.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]methoxy]-2-methylpent-4-en-2-yl]oxy-triethylsilane is sourced from PubChem (CID 86760140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).