| SpectraBase Compound ID | ELLfJONFzX7 |
|---|---|
| InChI | InChI=1S/C31H50O7/c1-7-26(33)37-20-13-14-30(4)19(15-20)16-24(38-27(34)8-2)29-22-11-10-21(18(3)9-12-28(35)36-6)31(22,5)25(32)17-23(29)30/h18-25,29,32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,29+,30+,31-/m1/s1 |
| InChIKey | XYJDLPQYGOZDNI-BBZXACAZSA-N |
| Mol Weight | 534.7 g/mol |
| Molecular Formula | C31H50O7 |
| Exact Mass | 534.355654 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1Ich2X7ewd5 |
|---|---|
| Name | Methyl ester of (3.alpha.,5.beta.,7.alpha.,12.alpha.)-12-hydroxy-3,7-bis(1-oxopropoxy)cholan-24-oic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 534.355653943 u |
| Formula | C31H50O7 |
| InChI | InChI=1S/C31H50O7/c1-7-26(33)37-20-13-14-30(4)19(15-20)16-24(38-27(34)8-2)29-22-11-10-21(18(3)9-12-28(35)36-6)31(22,5)25(32)17-23(29)30/h18-25,29,32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,29+,30+,31-/m1/s1 |
| InChIKey | XYJDLPQYGOZDNI-BBZXACAZSA-N |
| Molecular Weight | 534.734 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](C[C@]4([C@@]([C@]3(C[C@@]2(O)[H])[H])(CC[C@@](OC(=O)CC)(C4)[H])C)[H])(OC(=O)CC)[H])[H])(CC[C@@]1([C@@](CCC(=O)OC)(C)[H])[H])[H])C |