(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H56F3N3O11 — CID 22770993

About (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 22770993) has the molecular formula C43H56F3N3O11 and a molecular weight of 847.92 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 22770993
• Molecular Formula: C43H56F3N3O11
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.39
• IUPAC Name: (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3cccc(C(F)(F)F)c3)no2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C43H56F3N3O11/c1-11-32-42(8)36(47-40(54)59-42)24(4)33(50)22(2)21-41(7,55-17-13-16-29-20-30(48-60-29)27-14-12-15-28(19-27)43(44,45)46)37(25(5)34(51)26(6)38(53)57-32)58-39-35(52)31(49(9)10)18-23(3)56-39/h12,14-15,19-20,22-26,31-32,35-37,39,52H,11,17-18,21H2,1-10H3,(H,47,54)/t22-,23-,24-,25+,26-,31+,32+,35-,36-,37-,39+,41+,42-/m1/s1
• InChIKey: YBMGBBWYQGZESS-LRISYYDISA-N
• XLogP: 5.57
• TPSA: 175.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 22770993) is (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cc(-c3cccc(C(F)(F)F)c3)no2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@]12C.

What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is YBMGBBWYQGZESS-LRISYYDISA-N. The full InChI is InChI=1S/C43H56F3N3O11/c1-11-32-42(8)36(47-40(54)59-42)24(4)33(50)22(2)21-41(7,55-17-13-16-29-20-30(48-60-29)27-14-12-15-28(19-27)43(44,45)46)37(25(5)34(51)26(6)38(53)57-32)58-39-35(52)31(49(9)10)18-23(3)56-39/h12,14-15,19-20,22-26,31-32,35-37,39,52H,11,17-18,21H2,1-10H3,(H,47,54)/t22-,23-,24-,25+,26-,31+,32+,35-,36-,37-,39+,41+,42-/m1/s1.

What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 847.92 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,9S,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 22770993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).