E62
Summary
| Name: | (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
| Formula: | C20 H27 N O6 |
| Formal charge: | 0 |
| Formula weight: | 377.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione |
| OpenEye OEToolkits | 2.0.4 | (2~{E},5~{S},6~{S},10~{R},11~{S})-10,11-dimethyl-17-(methylamino)-5,6,15-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O)cc(NC)cc2O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H27NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,9-12,15,19,21-22,24-25H,6-8H2,1-3H3/b5-4+/t11-,12+,15+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | OGTAOVBFMGEJTQ-FSYYGYTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1 |
| SMILES | CACTVS | 3.385 | CNc1cc(O)c2C(=O)O[CH](C)[CH](C)CCC(=O)[CH](O)[CH](O)CC=Cc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H]1CCC(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O[C@H]1C)O)NC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1CCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)OC1C)O)NC)O)O |
