Compound 773
Identifiers
- Canonical 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]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]13C)OC\C=C\c4cnc5ccccc5c4
- IUPAC name:
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-{[(2E)-3-quinolin-3-ylprop-2-en-1-yl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
- InChi:
InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
- InChiKey:
PENDGIOBPJLVBT-ONLVEXIXSA-N
Chemistry rules
Lipinski's RO5 | Veber | Pfizer's 3/75 |
---|---|---|
External links
RNA-SM complexes
PDB code | Deposition date | Reference publication |
---|---|---|
1nwx | Feb. 7, 2003 | Schlünzen Frank, Harms Jörg M, Franceschi Francois, Hansen Harly A.S, Bartels Heike, Zarivach Raz, Yonath Ada. . Structural Basis for the Antibiotic Activity of Ketolides and Azalides Structure |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 765.42 g/mol | |||
HBA | 12 | |||
HBD | 2 | |||
HBA + HBD | ||||
AlogP | 5.11 | |||
TPSA | 162.82 | |||
RB | 8 |