STD
Summary
| Name: | STREPTOLYDIGIN |
| Synonyms: | 2-PYRROLIDINEACETAMIDE PORTAMYCIN |
| Formula: | C32 H44 N2 O9 |
| Formal charge: | 0 |
| Formula weight: | 600.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{(2S,4E)-4-{(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene}-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3,5-dioxopyrrolidin-2-yl}-N-methylpropanamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[(2S,4E)-4-[(2E,4E,6R)-6-[(1R,4R,5R,7R,8S)-5,8-dimethylspiro[6,9-dioxabicyclo[3.3.1]non-2-ene-4,2'-oxirane]-7-yl]-1-hydroxy-4-methyl-hepta-2,4-dienylidene]-1-[(2S,5S,6S)-5-hydroxy-6-methyl-oxan-2-yl]-3,5-dioxo-pyrrolidin-2-yl]-N-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC)C(C)C2C(=O)/C(C(=O)N2C1OC(C)C(O)CC1)=C(\O)/C=C/C(=C/C(C5OC4(OC(C=CC34OC3)C5C)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]3O[C@@]4(C)O[C@H](C=C[C@@]45CO5)[C@@H]3C)C1=O |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH](C)[CH]1N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]45CO5)[CH]3C)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C/4\C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)\O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)NC)O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | KVTPRMVXYZKLIG-NCAOFHFGSA-N |
