[(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane

C48H88O4Si3 — CID 23535401

About [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane

[(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane (PubChem CID 23535401) has the molecular formula C48H88O4Si3 and a molecular weight of 813.49 g/mol. Its IUPAC name is [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane
• PubChem CID: 23535401
• Molecular Formula: C48H88O4Si3
• Molecular Weight: 813.49 g/mol
• Exact Mass: 812.60
• IUPAC Name: [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane
• SMILES: CCC(/C=C/COC(C)(C)C1=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)(CC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C48H88O4Si3/c1-20-48(21-2,52-55(22-3,23-4)24-5)31-25-33-49-45(12,13)41-29-28-39-38-27-26-36-34-37(50-53(16,17)43(6,7)8)35-42(51-54(18,19)44(9,10)11)47(36,15)40(38)30-32-46(39,41)14/h25-27,29,31,37,39-40,42H,20-24,28,30,32-35H2,1-19H3/b31-25+/t37-,39+,40+,42+,46+,47+/m1/s1
• InChIKey: WXGPYRYBVMVPOX-TWIOTDNOSA-N
• XLogP: 14.73
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.49
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

The IUPAC name of [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane (CID 23535401) is [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane.

What is the SMILES notation for [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

The canonical SMILES for [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane is CCC(/C=C/COC(C)(C)C1=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)(CC)O[Si](CC)(CC)CC.

What is the InChIKey of [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

The InChIKey is WXGPYRYBVMVPOX-TWIOTDNOSA-N. The full InChI is InChI=1S/C48H88O4Si3/c1-20-48(21-2,52-55(22-3,23-4)24-5)31-25-33-49-45(12,13)41-29-28-39-38-27-26-36-34-37(50-53(16,17)43(6,7)8)35-42(51-54(18,19)44(9,10)11)47(36,15)40(38)30-32-46(39,41)14/h25-27,29,31,37,39-40,42H,20-24,28,30,32-35H2,1-19H3/b31-25+/t37-,39+,40+,42+,46+,47+/m1/s1.

What are the key properties of [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

[(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane has a molecular weight of 813.49 g/mol, XLogP of 14.73, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-6-[2-[(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]propan-2-yloxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane is sourced from PubChem (CID 23535401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).