DOL
Summary
| Name: | 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE |
| Synonyms: | DALFOPRISTIN |
| Formula: | C34 H50 N4 O9 S |
| Formal charge: | 0 |
| Formula weight: | 690.847 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4R,5E,10E,12E,14S,26R,26aS)-26-{[2-(diethylamino)ethyl]sulfonyl}-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(CCN(CC)CC)C3CCN2C(=O)c1nc(oc1)CC(=O)CC(O)C=C(C=CCNC(=O)C=CC(C)C(OC(=O)C23)C(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)C |
| SMILES | CACTVS | 3.341 | CCN(CC)CC[S](=O)(=O)[CH]1CCN2[CH]1C(=O)O[CH](C(C)C)[CH](C)C=CC(=O)NCC=CC(=C[CH](O)CC(=O)Cc3occ(n3)C2=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@@H]([C@@H](\C=C\C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc3nc(co3)C2=O)O)/C)C)C(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)Cc3nc(co3)C2=O)O)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | SUYRLXYYZQTJHF-VMBLUXKRSA-N |
