[(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane

C43H81F3O3Si3 — CID 169311926

About [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane

[(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane (PubChem CID 169311926) has the molecular formula C43H81F3O3Si3 and a molecular weight of 787.37 g/mol. Its IUPAC name is [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane
• PubChem CID: 169311926
• Molecular Formula: C43H81F3O3Si3
• Molecular Weight: 787.37 g/mol
• Exact Mass: 786.54
• IUPAC Name: [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane
• SMILES: CC(C)C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)(O[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C43H81F3O3Si3/c1-29(2)42(43(44,45)46,49-50(12,13)14)26-21-30(3)33-19-20-34-32-28-37(48-52(17,18)39(7,8)9)36-27-31(47-51(15,16)38(4,5)6)22-24-41(36,11)35(32)23-25-40(33,34)10/h21,26,29-37H,19-20,22-25,27-28H2,1-18H3/b26-21+/t30-,31-,32+,33-,34+,35+,36+,37+,40-,41-,42?/m1/s1
• InChIKey: IESGVXIBOGACMH-OZAAFGDZSA-N
• XLogP: 14.04
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.37
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane?

The IUPAC name of [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane (CID 169311926) is [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane.

What is the SMILES notation for [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane?

The canonical SMILES for [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane is CC(C)C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)(O[Si](C)(C)C)C(F)(F)F.

What is the InChIKey of [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane?

The InChIKey is IESGVXIBOGACMH-OZAAFGDZSA-N. The full InChI is InChI=1S/C43H81F3O3Si3/c1-29(2)42(43(44,45)46,49-50(12,13)14)26-21-30(3)33-19-20-34-32-28-37(48-52(17,18)39(7,8)9)36-27-31(47-51(15,16)38(4,5)6)22-24-41(36,11)35(32)23-25-40(33,34)10/h21,26,29-37H,19-20,22-25,27-28H2,1-18H3/b26-21+/t30-,31-,32+,33-,34+,35+,36+,37+,40-,41-,42?/m1/s1.

What are the key properties of [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane?

[(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane has a molecular weight of 787.37 g/mol, XLogP of 14.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6R)-6-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-(trifluoromethyl)hept-4-en-3-yl]oxy-trimethylsilane is sourced from PubChem (CID 169311926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).