1F3
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-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate |
| Formula: | C44 H66 N4 O12 |
| Formal charge: | 0 |
| Formula weight: | 843.014 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-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-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-(4-acetamidophenyl)-2,3-dihydropyrrole-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C2N(C=CC2)C(=O)OC4C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5NC(=O)OC5(C(OC(=O)C4C)CC)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C44H66N4O12/c1-13-33-44(9)37(46-41(53)60-44)25(4)34(50)23(2)22-43(8,55-12)38(59-40-35(51)32(47(10)11)21-24(3)56-40)26(5)36(27(6)39(52)57-33)58-42(54)48-20-14-15-31(48)29-16-18-30(19-17-29)45-28(7)49/h14,16-20,23-27,31-33,35-38,40,51H,13,15,21-22H2,1-12H3,(H,45,49)(H,46,53)/t23-,24-,25+,26+,27-,31-,32+,33-,35-,36+,37-,38-,40+,43-,44-/m1/s1 |
| InChIKey | InChI | 1.03 | ZKTKUJCCBJLCJA-RDDSPYQVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc(NC(C)=O)cc3)[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)N2C=CC[CH]2c3ccc(NC(C)=O)cc3)[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)N3C=CC[C@@H]3c4ccc(cc4)NC(=O)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)N3C=CCC3c4ccc(cc4)NC(=O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
