AFB
Summary
| Name: | 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE |
| Synonyms: | BREFELDIN A |
| Formula: | C16 H24 O4 |
| Formal charge: | 0 |
| Formula weight: | 280.359 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one |
| OpenEye OEToolkits | 1.5.0 | (1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 |
| SMILES | CACTVS | 3.341 | C[CH]1CCCC=C[CH]2C[CH](O)C[CH]2[CH](O)C=CC(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@@H](\C=C\C(=O)O1)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | KQNZDYYTLMIZCT-KQPMLPITSA-N |
