[(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol)

C87H85F9N6O16 — CID 159782473

About [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol)

[(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol) (PubChem CID 159782473) has the molecular formula C87H85F9N6O16 and a molecular weight of 1641.64 g/mol. Its IUPAC name is [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol).

Molecular Properties

• Compound Name: [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol)
• PubChem CID: 159782473
• Molecular Formula: C87H85F9N6O16
• Molecular Weight: 1641.64 g/mol
• Exact Mass: 1640.59
• IUPAC Name: [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol)
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
• InChI: InChI=1S/C29H27F3N2O6.2C29H29F3N2O5/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32;2*1-37-22-15-33-16-23-25(22)27(36)26(35)21(17-34-11-13-38-14-12-34)24(18-5-3-2-4-6-18)28(27,39-23)19-7-9-20(10-8-19)29(30,31)32/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3;2*2-10,15-16,21,24,26,35-36H,11-14,17H2,1H3/t22-,23-,25-,27+,28+;2*21-,24-,26-,27+,28+/m111/s1
• InChIKey: NHNKAOCZXGIOAP-HGBJAZTOSA-N
• XLogP: 10.60
• TPSA: 269.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.64
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol) (CID 159782473) is [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol).

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

The canonical SMILES for [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol) is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.

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

The InChIKey is NHNKAOCZXGIOAP-HGBJAZTOSA-N. The full InChI is InChI=1S/C29H27F3N2O6.2C29H29F3N2O5/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32;2*1-37-22-15-33-16-23-25(22)27(36)26(35)21(17-34-11-13-38-14-12-34)24(18-5-3-2-4-6-18)28(27,39-23)19-7-9-20(10-8-19)29(30,31)32/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3;2*2-10,15-16,21,24,26,35-36H,11-14,17H2,1H3/t22-,23-,25-,27+,28+;2*21-,24-,26-,27+,28+/m111/s1.

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

[(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol) has a molecular weight of 1641.64 g/mol, XLogP of 10.60, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-trien-4-yl]-morpholin-4-ylmethanone;bis((2S,3R,4S,5S,6R)-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol) is sourced from PubChem (CID 159782473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).