| SpectraBase Spectrum ID |
8lUiQ3DWe4A |
| Name |
(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Tris(nitrooxy)pregnan-20-one |
| CAS Registry Number |
64934-52-7 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C21H31N3O10 |
| InChI |
InChI=1S/C21H31N3O10/c1-11(25)14-4-5-15-19-16(10-18(21(14,15)3)34-24(30)31)20(2)7-6-13(32-22(26)27)8-12(20)9-17(19)33-23(28)29/h12-19H,4-10H2,1-3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey |
ZZBVQECVKOYJOX-DFWJOBRESA-N |
| Molecular Weight |
485.490 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3([C@](ON(=O)=O)(C[C@]4([C@@]([C@]3(C[C@@]2(ON(=O)=O)[H])[H])(CC[C@@](ON(=O)=O)(C4)[H])C)[H])[H])[H])(CC[C@@]1(C(=O)C)[H])[H])C |
| SPLASH |
splash10-0gvk-0096100000-01e0122e719a00dd9f5b |
| Source of Spectrum |
J-44-4574-1 |
| Synonyms |
(3alpha,5beta,7alpha,12alpha)-3,12-bis(nitrooxy)-20-oxopregnan-7-yl nitrate |
| Wiley ID |
1396239 |
