| SpectraBase Spectrum ID |
xVRjxvIMSB |
| Name |
Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-(acetyl-D3-oxy)-, methyl ester, (3.alpha.,5.beta.,7.alpha.,12.alpha.)- |
| Alternate Name(s) |
3.alpha.,7.alpha.-diacetoxy-12.alpha.-trideuteroacetoxypregnane-20-propanoic acid methyl ester |
| CAS Registry Number |
69889-83-4 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C31H45D3O8 |
| InChI |
InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17?,21?,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1/i4D3 |
| InChIKey |
VTBGQCBIQJMJJZ-UUIFUSPWSA-N |
| Molecular Weight |
551.735 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3([C@@](CC4[C@@]([C@]3(C[C@@]2(OC(=O)C([2D])([2D])[2D])[H])[H])(CC[C@@](OC(=O)C)(C4)[H])C)(OC(=O)C)[H])[H])(CC[C@@]1(C(CCC(=O)OC)C)[H])[H])C |
| SPLASH |
splash10-0w4i-0095200000-3a6f09e7087c259dbaf9 |
| Source of Spectrum |
O-13-405-1 |
| Wiley ID |
1405492 |
