| SpectraBase Compound ID | HJb5jlTHNX6 |
|---|---|
| InChI | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26+,27+,28-,29+/m1/s1 |
| InChIKey | KQJSQWZMSAGSHN-QXWPFBKNSA-N |
| Mol Weight | 450.6 g/mol |
| Molecular Formula | C29H38O4 |
| Exact Mass | 450.27701 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2CA2uG3XnkC |
|---|---|
| Name | Celastrol |
| CAS Registry Number | 80286-51-7 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H38O4 |
| InChI | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26+,27+,28-,29+/m1/s1 |
| InChIKey | KQJSQWZMSAGSHN-QXWPFBKNSA-N |
| Molecular Weight | 450.619 g/mol |
| SMILES | OC([C@@]1(C[C@@]2([C@@](CC[C@@]3(C=4[C@](C5=CC(C(=C(C5=CC4)C)O)=O)(CC[C@@]23C)C)C)(CC1)C)[H])C)=O |
| SPLASH | splash10-0udi-0190400000-5c4db46022b1f2b00eaa |
| Source of Spectrum | I-59-2681-0 |
| Synonyms | D:a-friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)- Tripterine (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (2S,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Wiley ID | 1387841 |