(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)

C140H129Br3Cl3N13O27 — CID 161286051

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) (PubChem CID 161286051) has the molecular formula C140H129Br3Cl3N13O27 and a molecular weight of 2771.71 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile).

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
• PubChem CID: 161286051
• Molecular Formula: C140H129Br3Cl3N13O27
• Molecular Weight: 2771.71 g/mol
• Exact Mass: 2765.57
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
• SMILES: COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
• InChI: InChI=1S/2C30H28N4O5.C28H26BrClN2O6.C28H28BrClN2O5.C24H19BrClNO6/c2*1-32-24-16-23-26(28(33-24)37-2)29(36)27(35)22(18-34-12-14-38-15-13-34)25(20-6-4-3-5-7-20)30(29,39-23)21-10-8-19(17-31)9-11-21;1-36-25-23-19(15-20(30)31-25)38-28(17-7-9-18(29)10-8-17)22(16-5-3-2-4-6-16)21(24(33)27(23,28)35)26(34)32-11-13-37-14-12-32;1-35-26-24-21(15-22(30)31-26)37-28(18-7-9-19(29)10-8-18)23(17-5-3-2-4-6-17)20(25(33)27(24,28)34)16-32-11-13-36-14-12-32;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31/h2*3-11,16,22,25,27,35-36H,12-15,18H2,2H3;2-10,15,21-22,24,33,35H,11-14H2,1H3;2-10,15,20,23,25,33-34H,11-14,16H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30)/t2*22-,25-,27-,29+,30+;21-,22-,24-,27+,28+;20-,23-,25-,27+,28+;17-,18-,20-,23+,24+/m11111/s1
• InChIKey: VFSQZDTVDWGDBM-ZSLMSDQNSA-N
• XLogP: 17.73
• TPSA: 519.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2771.71
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)?

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) (CID 161286051) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile).

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.[C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)?

The InChIKey is VFSQZDTVDWGDBM-ZSLMSDQNSA-N. The full InChI is InChI=1S/2C30H28N4O5.C28H26BrClN2O6.C28H28BrClN2O5.C24H19BrClNO6/c2*1-32-24-16-23-26(28(33-24)37-2)29(36)27(35)22(18-34-12-14-38-15-13-34)25(20-6-4-3-5-7-20)30(29,39-23)21-10-8-19(17-31)9-11-21;1-36-25-23-19(15-20(30)31-25)38-28(17-7-9-18(29)10-8-17)22(16-5-3-2-4-6-16)21(24(33)27(23,28)35)26(34)32-11-13-37-14-12-32;1-35-26-24-21(15-22(30)31-26)37-28(18-7-9-19(29)10-8-18)23(17-5-3-2-4-6-17)20(25(33)27(24,28)34)16-32-11-13-36-14-12-32;1-32-21-19-15(11-16(26)27-21)33-24(13-7-9-14(25)10-8-13)18(12-5-3-2-4-6-12)17(22(29)30)20(28)23(19,24)31/h2*3-11,16,22,25,27,35-36H,12-15,18H2,2H3;2-10,15,21-22,24,33,35H,11-14H2,1H3;2-10,15,20,23,25,33-34H,11-14,16H2,1H3;2-11,17-18,20,28,31H,1H3,(H,29,30)/t2*22-,25-,27-,29+,30+;21-,22-,24-,27+,28+;20-,23-,25-,27+,28+;17-,18-,20-,23+,24+/m11111/s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)?

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) has a molecular weight of 2771.71 g/mol, XLogP of 17.73, 23 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-chloro-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10-isocyano-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile) is sourced from PubChem (CID 161286051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).