36J
Summary
| Name: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one |
| Formula: | C18 H24 O5 |
| Formal charge: | 0 |
| Formula weight: | 320.38 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one |
| OpenEye OEToolkits | 1.9.2 | (2E,7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C |
| InChI | InChI | 1.03 | InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | FPQFYIAXQDXNOR-QDKLYSGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O |
