1F4
Summary
| Name: | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,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)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
| Formula: | C43 H68 N4 O11 |
| Formal charge: | 0 |
| Formula weight: | 817.02 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4R,7R,8S,9S,10R,11R,13R,15S,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)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
| OpenEye OEToolkits | 1.7.6 | [(1R,2S,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)-4,4-dimethyl-2-pyridin-3-yl-pyrrolidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)CC(C)(C)C2)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/C43H68N4O11/c1-14-31-43(10)35(45-39(51)58-43)25(4)32(48)23(2)19-42(9,53-13)36(57-38-33(49)29(46(11)12)18-24(3)54-38)26(5)34(27(6)37(50)55-31)56-40(52)47-22-41(7,8)20-30(47)28-16-15-17-44-21-28/h15-17,21,23-27,29-31,33-36,38,49H,14,18-20,22H2,1-13H3,(H,45,51)/t23-,24-,25-,26+,27-,29+,30-,31-,33-,34+,35-,36-,38+,42-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | VHVKUBLHTMYUJJ-KYRVNRAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[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)N2CC(C)(C)C[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)N3CC(C[C@@H]3c4cccnc4)(C)C)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)N3CC(CC3c4cccnc4)(C)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
