HE7
Summary
| Name: | 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid |
| Synonyms: | 1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate (17beta-Estradiol)-17-hemisuccinate |
| Formula: | C22 H28 O5 |
| Formal charge: | 0 |
| Formula weight: | 372.455 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(=O)OC4CCC3C2C(c1ccc(O)cc1CC2)CCC34C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2OC(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CCC2OC(=O)CCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | YJPIDPAGJSWWBE-FNIAAEIWSA-N |
