| SpectraBase Spectrum ID |
5zORmyetygp |
| Name |
2-Bromoacetic acid 3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[A]phenanthren-17-yl]propyl ester |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
450.140572474 u |
| Formula |
C23H31BrO4 |
| InChI |
InChI=1S/C23H31BrO4/c1-22-10-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(22)8-11-23(22,27)9-2-12-28-21(26)14-24/h4,6,13,18-20,25,27H,2-3,5,7-12,14H2,1H3/t18-,19-,20+,22+,23+/m1/s1 |
| InChIKey |
QHCQRUVEJHDCDR-IDNQLYMWSA-N |
| Molecular Weight |
451.401 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(O)=C4)[H])(CC[C@@]1(O)CCCOC(=O)CBr)[H])C |
![2-Bromoacetic acid 3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl ester](/api/spectrum/5zORmyetygp/structure.png?h=300&w=458 "2-Bromoacetic acid 3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl ester")
