FVS
Summary
| Name: | (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol |
| Synonyms: | Fulvestrant |
| Formula: | C32 H47 F5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 606.771 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol |
| OpenEye OEToolkits | 1.7.6 | (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-[(R)-4,4,5,5,5-pentakis(fluoranyl)pentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C(F)(F)CCCS(=O)CCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41-/m1/s1 |
| InChIKey | InChI | 1.03 | VWUXBMIQPBEWFH-CIAKRVSBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O |
| SMILES | CACTVS | 3.370 | C[C]12CC[CH]3[CH]([CH](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[CH]1CC[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCC3c4ccc(cc4CC(C3C1CCC2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O |
