bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride

C84H84ClF9N4O17 — CID 158453292

About bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride

bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride (PubChem CID 158453292) has the molecular formula C84H84ClF9N4O17 and a molecular weight of 1628.04 g/mol. Its IUPAC name is bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride.

Molecular Properties

• Compound Name: bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride
• PubChem CID: 158453292
• Molecular Formula: C84H84ClF9N4O17
• Molecular Weight: 1628.04 g/mol
• Exact Mass: 1626.54
• IUPAC Name: bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride
• SMILES: C1CCOC1.CCC.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.Cl
• InChI: InChI=1S/C27H27F3N2O4.2C25H20F3NO6.C4H8O.C3H8.ClH/c1-32(2)15-19-22(16-7-5-4-6-8-16)26(17-9-11-18(12-10-17)27(28,29)30)25(34,24(19)33)23-20(35-3)13-31-14-21(23)36-26;2*1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;1-2-4-5-3-1;1-3-2;/h4-14,19,22,24,33-34H,15H2,1-3H3;2*2-12,18-19,21,30,33H,1H3,(H,31,32);1-4H2;3H2,1-2H3;1H/t19-,22-,24-,25+,26+;2*18-,19-,21-,23+,24+;;;/m111.../s1
• InChIKey: JSBCUONTFOLQNU-FLBDPZLSSA-N
• XLogP: 13.44
• TPSA: 302.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1628.04
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride?

The IUPAC name of bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride (CID 158453292) is bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride.

What is the SMILES notation for bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride?

The canonical SMILES for bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride is C1CCOC1.CCC.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.Cl.

What is the InChIKey of bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride?

The InChIKey is JSBCUONTFOLQNU-FLBDPZLSSA-N. The full InChI is InChI=1S/C27H27F3N2O4.2C25H20F3NO6.C4H8O.C3H8.ClH/c1-32(2)15-19-22(16-7-5-4-6-8-16)26(17-9-11-18(12-10-17)27(28,29)30)25(34,24(19)33)23-20(35-3)13-31-14-21(23)36-26;2*1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;1-2-4-5-3-1;1-3-2;/h4-14,19,22,24,33-34H,15H2,1-3H3;2*2-12,18-19,21,30,33H,1H3,(H,31,32);1-4H2;3H2,1-2H3;1H/t19-,22-,24-,25+,26+;2*18-,19-,21-,23+,24+;;;/m111.../s1.

What are the key properties of bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride?

bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride has a molecular weight of 1628.04 g/mol, XLogP of 13.44, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid);(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;oxolane;propane;hydrochloride is sourced from PubChem (CID 158453292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).