7BL
Summary
| Name: | (4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one |
| Synonyms: | biselyngbyolide B |
| Formula: | C27 H40 O4 |
| Formal charge: | 0 |
| Formula weight: | 428.604 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one |
| OpenEye OEToolkits | 1.9.2 | (4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-4-oxidanyl-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC=[C@H]C\C(=C/C1CC=CC=CCC(C=C(C(OC)CC=CC(CC(O1)=O)O)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | DVYYXLNVAXSASA-BEVCVMOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C@H](C\C=C\C=C\C[C@H](C)\C=C1/C)\C=C(C)/C/C=C/C |
| SMILES | CACTVS | 3.385 | CO[CH]1CC=C[CH](O)CC(=O)O[CH](CC=CC=CC[CH](C)C=C1C)C=C(C)CC=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O)OC)\C)C)/C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC=CCC(=CC1CC=CC=CCC(C=C(C(CC=CC(CC(=O)O1)O)OC)C)C)C |
