[6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane

C47H84O4Si3 — CID 54484443

About [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane

[6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane (PubChem CID 54484443) has the molecular formula C47H84O4Si3 and a molecular weight of 797.44 g/mol. Its IUPAC name is [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
• PubChem CID: 54484443
• Molecular Formula: C47H84O4Si3
• Molecular Weight: 797.44 g/mol
• Exact Mass: 796.57
• IUPAC Name: [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane
• SMILES: CCC1=CC[C@H]2C3=CC=C4C[C@@](OCC#CC(CC)(CC)O[Si](CC)(CC)CC)(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/C47H84O4Si3/c1-19-36-27-29-39-38-28-26-37-34-47(51-53(17,18)43(10,11)12,48-33-25-31-46(20-2,21-3)50-54(22-4,23-5)24-6)35-41(49-52(15,16)42(7,8)9)45(37,14)40(38)30-32-44(36,39)13/h26-28,39-41H,19-24,29-30,32-35H2,1-18H3/t39-,40-,41-,44+,45-,47+/m0/s1
• InChIKey: XRHTWZVGVBRBKR-XVGCKZGDSA-N
• XLogP: 14.13
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.44
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?

The IUPAC name of [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane (CID 54484443) is [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane.

What is the SMILES notation for [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?

The canonical SMILES for [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane is CCC1=CC[C@H]2C3=CC=C4C[C@@](OCC#CC(CC)(CC)O[Si](CC)(CC)CC)(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 [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?

The InChIKey is XRHTWZVGVBRBKR-XVGCKZGDSA-N. The full InChI is InChI=1S/C47H84O4Si3/c1-19-36-27-29-39-38-28-26-37-34-47(51-53(17,18)43(10,11)12,48-33-25-31-46(20-2,21-3)50-54(22-4,23-5)24-6)35-41(49-52(15,16)42(7,8)9)45(37,14)40(38)30-32-44(36,39)13/h26-28,39-41H,19-24,29-30,32-35H2,1-18H3/t39-,40-,41-,44+,45-,47+/m0/s1.

What are the key properties of [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane?

[6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane has a molecular weight of 797.44 g/mol, XLogP of 14.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-ethylhex-4-yn-3-yl]oxy-triethylsilane is sourced from PubChem (CID 54484443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).