| SpectraBase Compound ID | 3uTdzom6qOr |
|---|---|
| InChI | InChI=1S/C29H48O8S/c1-7-35-27(31)36-20-14-15-28(3)19(16-20)9-10-21-23-12-11-22(18(2)8-13-26(30)34-5)29(23,4)25(17-24(21)28)37-38(6,32)33/h18-25H,7-17H2,1-6H3/t18-,19-,20-,21+,22-,23+,24+,25+,28+,29-/m1/s1 |
| InChIKey | UTZXBAHOGSCNPH-DVJLPHKYSA-N |
| Mol Weight | 556.8 g/mol |
| Molecular Formula | C29H48O8S |
| Exact Mass | 556.30699 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K8Rb0IpUrMu |
|---|---|
| Name | 3Alpha-ethoxycarbonyloxy-12ALPHA-methylsulfonyloxy-5beta-cholan-acid-methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 556.306989672 u |
| Formula | C29H48O8S |
| InChI | InChI=1S/C29H48O8S/c1-7-35-27(31)36-20-14-15-28(3)19(16-20)9-10-21-23-12-11-22(18(2)8-13-26(30)34-5)29(23,4)25(17-24(21)28)37-38(6,32)33/h18-25H,7-17H2,1-6H3/t18-,19-,20-,21+,22-,23+,24+,25+,28+,29-/m1/s1 |
| InChIKey | UTZXBAHOGSCNPH-DVJLPHKYSA-N |
| Molecular Weight | 556.755 g/mol |
| SMILES | C1C[C@]2([C@@](C[C@@]1(OC(OCC)=O)[H])(CC[C@@]1([C@@]2(C[C@@]([C@]2([C@]1(CC[C@@]2([C@](C)(CCC(=O)OC)[H])[H])[H])C)(OS(C)(=O)=O)[H])[H])[H])[H])C |