1F2
Summary
| Name: | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
| Formula: | C41 H64 N4 O11 |
| Formal charge: | 0 |
| Formula weight: | 788.967 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
| OpenEye OEToolkits | 1.7.6 | [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] (2R)-2-pyridin-3-ylpyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)CCC2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5N4)C)C)C)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C41H64N4O11/c1-12-30-41(8)34(43-38(49)56-41)24(4)31(46)22(2)20-40(7,51-11)35(55-37-32(47)29(44(9)10)19-23(3)52-37)25(5)33(26(6)36(48)53-30)54-39(50)45-18-14-16-28(45)27-15-13-17-42-21-27/h13,15,17,21-26,28-30,32-35,37,47H,12,14,16,18-20H2,1-11H3,(H,43,49)/t22-,23-,24+,25+,26-,28-,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1 |
| InChIKey | InChI | 1.03 | QMAYKVIDQIRQBR-XPYOOJRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC |
| SMILES | CACTVS | 3.370 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2CCC[CH]2c3cccnc3)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)N3CCC[C@@H]3c4cccnc4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3CCCC3c4cccnc4)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
