AB8
Summary
| Name: | (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)-4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL}ETHYL)-3 ,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL (2R)-2-METHYLBUTANOATE |
| Synonyms: | LFA878 (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBAMOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}- 3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER |
| Formula: | C34 H48 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 596.754 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,7S,8S,8aR)-8-(2-{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate |
| OpenEye OEToolkits | 1.5.0 | [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6R)-3-[(4-hydroxy-3-methoxy-phenyl)methyl]-4-(2-methylamino-2-oxo-ethyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC1C4C(=CC(C)C1)C=CC(C4CCC2OC(=O)N(C(C2)CC(=O)NC)Cc3ccc(O)c(OC)c3)C)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@@H]12 |
| SMILES | CACTVS | 3.341 | CC[CH](C)C(=O)O[CH]1C[CH](C)C=C2C=C[CH](C)[CH](CC[CH]3C[CH](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@@H](N(C(=O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(N(C(=O)O3)Cc4ccc(c(c4)OC)O)CC(=O)NC)C |
| InChI | InChI | 1.03 | InChI=1S/C34H48N2O7/c1-7-21(3)33(39)43-30-15-20(2)14-24-10-8-22(4)27(32(24)30)12-11-26-17-25(18-31(38)35-5)36(34(40)42-26)19-23-9-13-28(37)29(16-23)41-6/h8-10,13-14,16,20-22,25-27,30,32,37H,7,11-12,15,17-19H2,1-6H3,(H,35,38)/t20-,21-,22-,25+,26+,27-,30-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | XGCZRGJUCNQVCO-XFAJEYMZSA-N |
