[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate

C32H47ClF6O5Si — CID 139846217

About [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate

[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate (PubChem CID 139846217) has the molecular formula C32H47ClF6O5Si and a molecular weight of 689.25 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139846217
• Molecular Formula: C32H47ClF6O5Si
• Molecular Weight: 689.25 g/mol
• Exact Mass: 688.28
• IUPAC Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate
• SMILES: C[C@H](CCl)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)C(F)(F)F)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H47ClF6O5Si/c1-17(16-33)20-9-10-21-25-22(11-12-29(20,21)5)30(6)18(14-23(25)42-26(40)31(34,35)36)13-19(44-45(7,8)28(2,3)4)15-24(30)43-27(41)32(37,38)39/h14,17,19-25H,9-13,15-16H2,1-8H3/t17-,19-,20-,21+,22+,23?,24+,25+,29-,30+/m1/s1
• InChIKey: GOLZNCKSHIZBHC-VNJFDHAESA-N
• XLogP: 9.00
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.25
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate (CID 139846217) is [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate is C[C@H](CCl)[C@H]1CC[C@H]2[C@@H]3C(OC(=O)C(F)(F)F)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(=O)C(F)(F)F)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is GOLZNCKSHIZBHC-VNJFDHAESA-N. The full InChI is InChI=1S/C32H47ClF6O5Si/c1-17(16-33)20-9-10-21-25-22(11-12-29(20,21)5)30(6)18(14-23(25)42-26(40)31(34,35)36)13-19(44-45(7,8)28(2,3)4)15-24(30)43-27(41)32(37,38)39/h14,17,19-25H,9-13,15-16H2,1-8H3/t17-,19-,20-,21+,22+,23?,24+,25+,29-,30+/m1/s1.

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

[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 689.25 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S)-1-chloropropan-2-yl]-10,13-dimethyl-7-(2,2,2-trifluoroacetyl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139846217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).