| SpectraBase Compound ID | 5rzcuUFZse |
|---|---|
| InChI | InChI=1S/C72H108O9/c1-40-10-19-61(76)79-46-22-28-68(5)43(34-46)38-59(74)65-53-17-14-50(71(53,8)32-26-56(65)68)42(3)12-21-63(78)81-48-24-30-69(6)45(36-48)39-60(75)66-54-18-15-51(72(54,9)33-27-57(66)69)41(2)11-20-62(77)80-47-23-29-67(4)44(35-47)37-58(73)64-52-16-13-49(40)70(52,7)31-25-55(64)67/h40-57,64-66H,10-39H2,1-9H3/t40?,41?,42?,43?,44?,45?,46-,47-,48-,49?,50?,51?,52?,53?,54?,55?,56?,57?,64?,65?,66?,67+,68+,69+,70-,71-,72-/m1/s1 |
| InChIKey | HKFNCGPMYJLIDZ-YSKWYVPDSA-N |
| Mol Weight | 1117.6 g/mol |
| Molecular Formula | C72H108O9 |
| Exact Mass | 1116.799335 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | I5bjhNTqTDk |
|---|---|
| Name | 3.alpha.-Hydroxy-7-oxo-5.beta.-cholan-24-oic acid - triolide |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C72H108O9 |
| InChI | InChI=1S/C72H108O9/c1-40-10-19-61(76)79-46-22-28-68(5)43(34-46)38-59(74)65-53-17-14-50(71(53,8)32-26-56(65)68)42(3)12-21-63(78)81-48-24-30-69(6)45(36-48)39-60(75)66-54-18-15-51(72(54,9)33-27-57(66)69)41(2)11-20-62(77)80-47-23-29-67(4)44(35-47)37-58(73)64-52-16-13-49(40)70(52,7)31-25-55(64)67/h40-57,64-66H,10-39H2,1-9H3/t40?,41?,42?,43?,44?,45?,46-,47-,48-,49?,50?,51?,52?,53?,54?,55?,56?,57?,64?,65?,66?,67+,68+,69+,70-,71-,72-/m1/s1 |
| InChIKey | HKFNCGPMYJLIDZ-YSKWYVPDSA-N |
| Molecular Weight | 1117.647 g/mol |
| SMILES | [C@@]12(C3C4C(CC5[C@@](C4CC2)(CC[C@@](OC(=O)CCC(C2[C@@]4(C(C6C(CC7[C@@](C6CC4)(CC[C@@](OC(CCC(C4[C@]6(CCC8[C@]9(CC[C@](CC9CC(=O)C8C6CC4)(OC(CCC(C1CC3)C)=O)[H])C)C)C)=O)(C7)[H])C)=O)CC2)C)C)(C5)[H])C)=O)C |
| SPLASH | splash10-0006-0000000900-025bee2835c50972de9f |
| Source of Spectrum | U-1997-1967-2 |
| Wiley ID | 770012 |