(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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine

C152H138Br3N17O23 — CID 157335235

IUPAC(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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCc3cccnc3)[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](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.NCc1cccnc1
InChIInChI=1S/2C31H28N4O4.C30H26BrN3O5.C30H28BrN3O4.C24H20BrNO6.C6H8N2/c2*1-38-25-18-35-19-26-28(25)30(37)29(36)24(17-34-16-21-6-5-13-33-15-21)27(22-7-3-2-4-8-22)31(30,39-26)23-11-9-20(14-32)10-12-23;1-38-22-16-33-17-23-26(22)29(37)27(35)24(28(36)34-15-18-6-5-13-32-14-18)25(19-7-3-2-4-8-19)30(29,39-23)20-9-11-21(31)12-10-20;1-37-24-17-34-18-25-27(24)29(36)28(35)23(16-33-15-19-6-5-13-32-14-19)26(20-7-3-2-4-8-20)30(29,38-25)21-9-11-22(31)12-10-21;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;7-4-6-2-1-3-8-5-6/h2*2-13,15,18-19,24,27,29,34,36-37H,16-17H2,1H3;2-14,16-17,24-25,27,35,37H,15H2,1H3,(H,34,36);2-14,17-18,23,26,28,33,35-36H,15-16H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);1-3,5H,4,7H2/t2*24-,27-,29-,30+,31+;24-,25-,27-,29+,30+;23-,26-,28-,29+,30+;18-,19-,21-,23+,24+;/m11111./s1
InChIKeyBFTKKLXASQNNGV-KRSYLPOZSA-N
MW2810.58 g/mol
LogP18.62
Rot. Bonds32

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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine

(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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine (PubChem CID 157335235) has the molecular formula C152H138Br3N17O23 and a molecular weight of 2810.58 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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine.

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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine
PubChem CID157335235
Molecular FormulaC152H138Br3N17O23
Molecular Weight2810.58 g/mol
Exact Mass2805.77
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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCc3cccnc3)[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](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.NCc1cccnc1
InChIInChI=1S/2C31H28N4O4.C30H26BrN3O5.C30H28BrN3O4.C24H20BrNO6.C6H8N2/c2*1-38-25-18-35-19-26-28(25)30(37)29(36)24(17-34-16-21-6-5-13-33-15-21)27(22-7-3-2-4-8-22)31(30,39-26)23-11-9-20(14-32)10-12-23;1-38-22-16-33-17-23-26(22)29(37)27(35)24(28(36)34-15-18-6-5-13-32-14-18)25(19-7-3-2-4-8-19)30(29,39-23)20-9-11-21(31)12-10-20;1-37-24-17-34-18-25-27(24)29(36)28(35)23(16-33-15-19-6-5-13-32-14-19)26(20-7-3-2-4-8-20)30(29,38-25)21-9-11-22(31)12-10-21;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;7-4-6-2-1-3-8-5-6/h2*2-13,15,18-19,24,27,29,34,36-37H,16-17H2,1H3;2-14,16-17,24-25,27,35,37H,15H2,1H3,(H,34,36);2-14,17-18,23,26,28,33,35-36H,15-16H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);1-3,5H,4,7H2/t2*24-,27-,29-,30+,31+;24-,25-,27-,29+,30+;23-,26-,28-,29+,30+;18-,19-,21-,23+,24+;/m11111./s1
InChIKeyBFTKKLXASQNNGV-KRSYLPOZSA-N
XLogP18.62
TPSA599.59 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002810.58
LogP ≤ 518.62
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Analyze (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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine with MolForge

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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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine?
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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine (CID 157335235) 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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine.
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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine?
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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)NCc3cccnc3)[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](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CNCc3cccnc3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.NCc1cccnc1.
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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine?
The InChIKey is BFTKKLXASQNNGV-KRSYLPOZSA-N. The full InChI is InChI=1S/2C31H28N4O4.C30H26BrN3O5.C30H28BrN3O4.C24H20BrNO6.C6H8N2/c2*1-38-25-18-35-19-26-28(25)30(37)29(36)24(17-34-16-21-6-5-13-33-15-21)27(22-7-3-2-4-8-22)31(30,39-26)23-11-9-20(14-32)10-12-23;1-38-22-16-33-17-23-26(22)29(37)27(35)24(28(36)34-15-18-6-5-13-32-14-18)25(19-7-3-2-4-8-19)30(29,39-23)20-9-11-21(31)12-10-20;1-37-24-17-34-18-25-27(24)29(36)28(35)23(16-33-15-19-6-5-13-32-14-19)26(20-7-3-2-4-8-20)30(29,38-25)21-9-11-22(31)12-10-21;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;7-4-6-2-1-3-8-5-6/h2*2-13,15,18-19,24,27,29,34,36-37H,16-17H2,1H3;2-14,16-17,24-25,27,35,37H,15H2,1H3,(H,34,36);2-14,17-18,23,26,28,33,35-36H,15-16H2,1H3;2-12,18-19,21,27,30H,1H3,(H,28,29);1-3,5H,4,7H2/t2*24-,27-,29-,30+,31+;24-,25-,27-,29+,30+;23-,26-,28-,29+,30+;18-,19-,21-,23+,24+;/m11111./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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine?
(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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine has a molecular weight of 2810.58 g/mol, XLogP of 18.62, 32 rotatable bonds, 16 hydrogen bond donors, and 38 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-N-(pyridin-3-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-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-12-methoxy-5-phenyl-4-[(pyridin-3-ylmethylamino)methyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile);pyridin-3-ylmethanamine is sourced from PubChem (CID 157335235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).