| SpectraBase Spectrum ID |
HQ9KEqUUYpH |
| Name |
Methyl ester of cholic acid dinitrate |
| Alternate Name(s) |
Methyl (3alpha,5beta,7alpha,12alpha)-12-hydroxy-3,7-bis(nitrooxy)cholan-24-oate |
| CAS Registry Number |
14942-96-2 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C25H40N2O9 |
| InChI |
InChI=1S/C25H40N2O9/c1-14(5-8-22(29)34-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(35-26(30)31)11-15(24)12-20(23)36-27(32)33/h14-21,23,28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1 |
| InChIKey |
QWFFLIKPKOBTEB-SRNOMOOLSA-N |
| Molecular Weight |
512.600 g/mol |
| SMILES |
O[C@@]1([C@]2([C@]([C@@]3([C@](ON(=O)=O)(C[C@]4([C@@]([C@]3(C1)[H])(CC[C@@](ON(=O)=O)(C4)[H])C)[H])[H])[H])(CC[C@@]2([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H] |
| SPLASH |
splash10-0gbi-0079100000-f199f65632b3d957c485 |
| Source of Spectrum |
J-44-4574-1 |
| Wiley ID |
1400774 |
