(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol

C55H44Br2Cl2N4O9S2 — CID 158295585

About (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol

(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol (PubChem CID 158295585) has the molecular formula C55H44Br2Cl2N4O9S2 and a molecular weight of 1199.82 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol
• PubChem CID: 158295585
• Molecular Formula: C55H44Br2Cl2N4O9S2
• Molecular Weight: 1199.82 g/mol
• Exact Mass: 1196.03
• IUPAC Name: (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol
• SMILES: CO.O=S(=O)(c1ccccn1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.O[C@@H]1[C@H](Sc2ccccn2)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O
• InChI: InChI=1S/C27H20BrClN2O5S.C27H20BrClN2O3S.CH4O/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(37(34,35)21-8-4-5-13-30-21)25(32)26(27,33)24-20(36-27)14-19(29)15-31-24;28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24;1-2/h1-15,22-23,25,32-33H;1-15,22-23,25,32-33H;2H,1H3/t2*22-,23-,25-,26+,27+;/m11./s1
• InChIKey: GLWHNRXBYROPEG-SWRAAJHTSA-N
• XLogP: 9.66
• TPSA: 205.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.82
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol?

The IUPAC name of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol (CID 158295585) is (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol.

What is the SMILES notation for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol?

The canonical SMILES for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol is CO.O=S(=O)(c1ccccn1)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.O[C@@H]1[C@H](Sc2ccccn2)[C@@H](c2ccccc2)[C@]2(c3ccc(Br)cc3)Oc3cc(Cl)cnc3[C@]12O.

What is the InChIKey of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol?

The InChIKey is GLWHNRXBYROPEG-SWRAAJHTSA-N. The full InChI is InChI=1S/C27H20BrClN2O5S.C27H20BrClN2O3S.CH4O/c28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(37(34,35)21-8-4-5-13-30-21)25(32)26(27,33)24-20(36-27)14-19(29)15-31-24;28-18-11-9-17(10-12-18)27-22(16-6-2-1-3-7-16)23(35-21-8-4-5-13-30-21)25(32)26(27,33)24-20(34-27)14-19(29)15-31-24;1-2/h1-15,22-23,25,32-33H;1-15,22-23,25,32-33H;2H,1H3/t2*22-,23-,25-,26+,27+;/m11./s1.

What are the key properties of (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol?

(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol has a molecular weight of 1199.82 g/mol, XLogP of 9.66, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfanyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;(2S,3S,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol;methanol is sourced from PubChem (CID 158295585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).