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Celastrol

View entire compound with spectra: 2 NMR, 2 FTIR, and 1 MS (GC)

Celastrol
SpectraBase Compound ID HjrF1KhPrzr
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-JJWQIEBTSA-N
Mol Weight 450.6 g/mol
Molecular Formula C29H38O4
Exact Mass 450.27701 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IbYp9sWyXXq
Name (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Alternate Name(s) (2R,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 (2R,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 Celastrol D:a-friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)- Tripterine
CAS Registry Number 34157-83-0
Copyright Copyright © 2020-2024 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-JJWQIEBTSA-N
Molecular Weight 450.619 g/mol
SMILES OC1=C(C=2C([C@@]3(CC[C@]4([C@]5([C@](CC[C@@](C(=O)O)(C5)C)(CC[C@@]4(C3=CC2)C)C)[H])C)C)=CC1=O)C
SPLASH splash10-0uxr-0190000000-dfa0bf4e2b590981c827
Source of Spectrum X2-57-6-3
Wiley ID 1605322