| SpectraBase Spectrum ID |
3BmUVdg9wy2 |
| Name |
4-BROMO-17.ALPHA.-ETHYNYL-ESTRA-1,3,5(10)-TRIENE-3,17.BETA.-DIOL(3-ACETATE) |
| Copyright |
Copyright © 2011-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
416.098707662 u |
| Formula |
C22H25BrO3 |
| InChI |
InChI=1S/C22H25BrO3/c1-4-22(25)12-10-18-16-5-6-17-14(15(16)9-11-21(18,22)3)7-8-19(20(17)23)26-13(2)24/h1,7-8,15-16,18,25H,5-6,9-12H2,2-3H3/t15-,16-,18+,21+,22+/m1/s1 |
| InChIKey |
ZZJBDQHPIROTLW-LZKWTECESA-N |
| Molecular Weight |
417.343 g/mol |
| Nominal Mass |
416 u |
| Number of Peaks |
152 |
| SMILES |
O[C@]1(CC[C@]2([C@@]3(CCc4c(c(ccc4[C@]3(CC[C@]12C)[H])OC(C)=O)Br)[H])[H])C#C |
| SPLASH |
splash10-002f-1396000000-2fe0436561a51a723191 |
| Source File Reference |
LMCM-18990-289M |
| Source of Spectrum |
Dr. Makin, London Hospital Medical College, UK |
| Synonyms |
4-BROMO-17-ETHYNYL-17-HYDROXYESTRA-1(10),2,4-TRIEN-3-YL ACETATE
(8R,9S,13S,14S,17R)-4-bromo-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl acetate |
| Wiley ID |
4_1935 |
