E4R
Summary
| Name: | (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol |
| Synonyms: | Rostafuroxin |
| Formula: | C23 H34 O4 |
| Formal charge: | 0 |
| Formula weight: | 374.514 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | AEAPORIZZWBIEX-DTBDINHYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5 |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[C]3(O)CC[C]4(O)c5cocc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC(CC1CCC3C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O |
