GR7
Summary
| Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate |
| Formula: | C32 H42 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 630.749 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.6 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[(8~{E})-15-methoxy-2,2-bis(oxidanylidene)-11-oxa-2$l^{6}-thia-3-azabicyclo[11.4.0]heptadeca-1(17),8,13,15-tetraen-3-yl]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC |
| InChI | InChI | 1.03 | InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | QVQZOHIOYHJWJV-RSNMJCISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2c(COC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc2c(COCC=CCCCCN(C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45)[S]2(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1)COC/C=C/CCCCN(S2(=O)=O)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1)COCC=CCCCCN(S2(=O)=O)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O |
