(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane

C117H122Br3N9O24 — CID 161295475

About (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane (PubChem CID 161295475) has the molecular formula C117H122Br3N9O24 and a molecular weight of 2278.01 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane
• PubChem CID: 161295475
• Molecular Formula: C117H122Br3N9O24
• Molecular Weight: 2278.01 g/mol
• Exact Mass: 2273.62
• IUPAC Name: (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane
• SMILES: C1CCOC1.C1COCCN1.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.[C-]#[N+]c1ccc([C@@]23Oc4cncc(OC)c4[C@]2(O)[C@H](O)[C@H](CN2CCOCC2)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C29H29N3O5.C28H27BrN2O6.C28H29BrN2O5.C24H20BrNO6.C4H9NO.C4H8O/c1-30-21-10-8-20(9-11-21)29-25(19-6-4-3-5-7-19)22(18-32-12-14-36-15-13-32)27(33)28(29,34)26-23(35-2)16-31-17-24(26)37-29;1-35-20-15-30-16-21-24(20)27(34)25(32)22(26(33)31-11-13-36-14-12-31)23(17-5-3-2-4-6-17)28(27,37-21)18-7-9-19(29)10-8-18;1-34-22-15-30-16-23-25(22)27(33)26(32)21(17-31-11-13-35-14-12-31)24(18-5-3-2-4-6-18)28(27,36-23)19-7-9-20(29)10-8-19;1-31-16-11-26-12-17-20(16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14;1-3-6-4-2-5-1;1-2-4-5-3-1/h3-11,16-17,22,25,27,33-34H,12-15,18H2,2H3;2-10,15-16,22-23,25,32,34H,11-14H2,1H3;2-10,15-16,21,24,26,32-33H,11-14,17H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);5H,1-4H2;1-4H2/t22-,25-,27-,28+,29+;22-,23-,25-,27+,28+;21-,24-,26-,27+,28+;18-,19-,21-,23+,24+;;/m1111../s1
• InChIKey: VGXKEXUCEZOMEW-HMVDJGEDSA-N
• XLogP: 13.21
• TPSA: 413.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2278.01
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane?

The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane (CID 161295475) is (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane is C1CCOC1.C1COCCN1.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.[C-]#[N+]c1ccc([C@@]23Oc4cncc(OC)c4[C@]2(O)[C@H](O)[C@H](CN2CCOCC2)[C@H]3c2ccccc2)cc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane?

The InChIKey is VGXKEXUCEZOMEW-HMVDJGEDSA-N. The full InChI is InChI=1S/C29H29N3O5.C28H27BrN2O6.C28H29BrN2O5.C24H20BrNO6.C4H9NO.C4H8O/c1-30-21-10-8-20(9-11-21)29-25(19-6-4-3-5-7-19)22(18-32-12-14-36-15-13-32)27(33)28(29,34)26-23(35-2)16-31-17-24(26)37-29;1-35-20-15-30-16-21-24(20)27(34)25(32)22(26(33)31-11-13-36-14-12-31)23(17-5-3-2-4-6-17)28(27,37-21)18-7-9-19(29)10-8-18;1-34-22-15-30-16-23-25(22)27(33)26(32)21(17-31-11-13-35-14-12-31)24(18-5-3-2-4-6-18)28(27,36-23)19-7-9-20(29)10-8-19;1-31-16-11-26-12-17-20(16)23(30)21(27)18(22(28)29)19(13-5-3-2-4-6-13)24(23,32-17)14-7-9-15(25)10-8-14;1-3-6-4-2-5-1;1-2-4-5-3-1/h3-11,16-17,22,25,27,33-34H,12-15,18H2,2H3;2-10,15-16,22-23,25,32,34H,11-14H2,1H3;2-10,15-16,21,24,26,32-33H,11-14,17H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);5H,1-4H2;1-4H2/t22-,25-,27-,28+,29+;22-,23-,25-,27+,28+;21-,24-,26-,27+,28+;18-,19-,21-,23+,24+;;/m1111../s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane?

(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane has a molecular weight of 2278.01 g/mol, XLogP of 13.21, 18 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid;[(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-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)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;(2S,3R,4S,5S,6R)-6-(4-isocyanophenyl)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;morpholine;oxolane is sourced from PubChem (CID 161295475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).