[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate

C50H86F2O7SSi2 — CID 54464985

About [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate

[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate (PubChem CID 54464985) has the molecular formula C50H86F2O7SSi2 and a molecular weight of 925.47 g/mol. Its IUPAC name is [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
• PubChem CID: 54464985
• Molecular Formula: C50H86F2O7SSi2
• Molecular Weight: 925.47 g/mol
• Exact Mass: 924.56
• IUPAC Name: [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
• SMILES: CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=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/C50H86F2O7SSi2/c1-18-55-35(3)57-47(10,11)50(51,52)30-27-36(33-56-60(53,54)39-22-19-34(2)20-23-39)41-25-26-42-40-24-21-37-31-38(58-61(14,15)45(4,5)6)32-44(59-62(16,17)46(7,8)9)49(37,13)43(40)28-29-48(41,42)12/h19-23,35-36,38,40-44H,18,24-33H2,1-17H3/t35?,36-,38+,40-,41+,42-,43-,44-,48+,49-/m0/s1
• InChIKey: XEEWWCZKOQHSQP-XKUYAAAISA-N
• XLogP: 13.88
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.47
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate (CID 54464985) is [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=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 [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?

The InChIKey is XEEWWCZKOQHSQP-XKUYAAAISA-N. The full InChI is InChI=1S/C50H86F2O7SSi2/c1-18-55-35(3)57-47(10,11)50(51,52)30-27-36(33-56-60(53,54)39-22-19-34(2)20-23-39)41-25-26-42-40-24-21-37-31-38(58-61(14,15)45(4,5)6)32-44(59-62(16,17)46(7,8)9)49(37,13)43(40)28-29-48(41,42)12/h19-23,35-36,38,40-44H,18,24-33H2,1-17H3/t35?,36-,38+,40-,41+,42-,43-,44-,48+,49-/m0/s1.

What are the key properties of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?

[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate has a molecular weight of 925.47 g/mol, XLogP of 13.88, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54464985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).