| SpectraBase Spectrum ID |
79Eg2eMu7bd |
| Name |
(3beta,17beta)-17-{(1S)-1-[(2R,5S)-5-Methylpiperidin-2-yl]ethyl}androst-5-en-3-yl-4-Hydroxy-3,5-dimethylbenzoate |
| Alternate Name(s) |
Allumine A
3beta-O-4-Hydroxy-3,5-dimethylbenzoyl-oblonginine
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-((S)-1-((2R,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 4-hydroxy-3,5-dimethylbenzoate |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C36H53NO3 |
| InChI |
InChI=1S/C36H53NO3/c1-21-7-12-32(37-20-21)24(4)29-10-11-30-28-9-8-26-19-27(13-15-35(26,5)31(28)14-16-36(29,30)6)40-34(39)25-17-22(2)33(38)23(3)18-25/h8,17-18,21,24,27-32,37-38H,7,9-16,19-20H2,1-6H3/t21-,24-,27-,28-,29+,30-,31-,32+,35-,36+/m0/s1 |
| InChIKey |
KMPKMCXSBSQVHX-GBRMYTCVSA-N |
| Molecular Weight |
547.824 g/mol |
| SMILES |
Oc1c(cc(C(O[C@@]2(CC3=CC[C@]4([C@@]5(CC[C@]([C@@]([C@@]6(NC[C@](CC6)(C)[H])[H])(C)[H])([C@]5(CC[C@@]4([C@]3(CC2)C)[H])C)[H])[H])[H])[H])=O)cc1C)C |
| SPLASH |
splash10-0002-9201010000-5d90138fe176a5f807e6 |
| Source of Spectrum |
H-96-1181-1 |
| Wiley ID |
1786277 |
![(3beta,17beta)-17-{(1S)-1-[(2R,5S)-5-Methylpiperidin-2-yl]ethyl}androst-5-en-3-yl-4-Hydroxy-3,5-dimethylbenzoate](/api/spectrum/79Eg2eMu7bd/structure.png?h=300&w=458 "(3beta,17beta)-17-{(1S)-1-[(2R,5S)-5-Methylpiperidin-2-yl]ethyl}androst-5-en-3-yl-4-Hydroxy-3,5-dimethylbenzoate")
