[(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane

C47H86O4Si3 — CID 12020102

About [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane

[(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane (PubChem CID 12020102) has the molecular formula C47H86O4Si3 and a molecular weight of 799.46 g/mol. Its IUPAC name is [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane
• PubChem CID: 12020102
• Molecular Formula: C47H86O4Si3
• Molecular Weight: 799.46 g/mol
• Exact Mass: 798.58
• IUPAC Name: [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane
• SMILES: CCC(/C=C/CO[C@@H](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/C47H86O4Si3/c1-19-47(20-2,51-54(21-3,22-4)23-5)30-24-32-48-35(6)39-27-28-40-38-26-25-36-33-37(49-52(15,16)43(7,8)9)34-42(50-53(17,18)44(10,11)12)46(36,14)41(38)29-31-45(39,40)13/h24-27,30,35,37,40-42H,19-23,28-29,31-34H2,1-18H3/b30-24+/t35-,37+,40-,41-,42-,45+,46-/m0/s1
• InChIKey: JEHFKUHFAAJDPY-ITEJQYLESA-N
• XLogP: 14.34
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.46
LogP ≤ 5	14.34
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-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

The IUPAC name of [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane (CID 12020102) is [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane.

What is the SMILES notation for [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

The canonical SMILES for [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane is CCC(/C=C/CO[C@@H](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-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

The InChIKey is JEHFKUHFAAJDPY-ITEJQYLESA-N. The full InChI is InChI=1S/C47H86O4Si3/c1-19-47(20-2,51-54(21-3,22-4)23-5)30-24-32-48-35(6)39-27-28-40-38-26-25-36-33-37(49-52(15,16)43(7,8)9)34-42(50-53(17,18)44(10,11)12)46(36,14)41(38)29-31-45(39,40)13/h24-27,30,35,37,40-42H,19-23,28-29,31-34H2,1-18H3/b30-24+/t35-,37+,40-,41-,42-,45+,46-/m0/s1.

What are the key properties of [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane?

[(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane has a molecular weight of 799.46 g/mol, XLogP of 14.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-6-[(1S)-1-[(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]ethoxy]-3-ethylhex-4-en-3-yl]oxy-triethylsilane is sourced from PubChem (CID 12020102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).