bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

C70H57Br3Cl3N3O13 — CID 159454695

About bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate

bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (PubChem CID 159454695) has the molecular formula C70H57Br3Cl3N3O13 and a molecular weight of 1494.30 g/mol. Its IUPAC name is bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.

Molecular Properties

• Compound Name: bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
• PubChem CID: 159454695
• Molecular Formula: C70H57Br3Cl3N3O13
• Molecular Weight: 1494.30 g/mol
• Exact Mass: 1489.05
• IUPAC Name: bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate
• SMILES: COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.OC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.OC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C24H19BrClNO5.2C23H19BrClNO4/c1-31-22(29)18-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(30,21(18)28)20-17(32-24)11-16(26)12-27-20;2*24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(12-27)21(28)22(23,29)20-18(30-23)10-16(25)11-26-20/h2-12,18-19,21,28,30H,1H3;2*1-11,17,19,21,27-29H,12H2/t18-,19-,21-,23+,24+;2*17-,19-,21-,22+,23+/m111/s1
• InChIKey: LTUYESKEHJWCLN-QSPPYTHGSA-N
• XLogP: 11.40
• TPSA: 254.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1494.30
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate (CID 159454695) is bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate.

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

The canonical SMILES for bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.OC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.OC[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(Br)cc2)[C@@H]1c1ccccc1.

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

The InChIKey is LTUYESKEHJWCLN-QSPPYTHGSA-N. The full InChI is InChI=1S/C24H19BrClNO5.2C23H19BrClNO4/c1-31-22(29)18-19(13-5-3-2-4-6-13)24(14-7-9-15(25)10-8-14)23(30,21(18)28)20-17(32-24)11-16(26)12-27-20;2*24-15-8-6-14(7-9-15)23-19(13-4-2-1-3-5-13)17(12-27)21(28)22(23,29)20-18(30-23)10-16(25)11-26-20/h2-12,18-19,21,28,30H,1H3;2*1-11,17,19,21,27-29H,12H2/t18-,19-,21-,23+,24+;2*17-,19-,21-,22+,23+/m111/s1.

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

bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate has a molecular weight of 1494.30 g/mol, XLogP of 11.40, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-4-(hydroxymethyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol);methyl (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylate is sourced from PubChem (CID 159454695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).