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Molecule
Celastrol
CAS: 34157-83-0 · C29H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34157-83-0
- Molecular Formula
- C29H38O4
- Molecular Mass
- 450.62 g/mol
Identifiers
CAS Registry Number
34157-83-0
SMILES
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChI Key
KQJSQWZMSAGSHN-JJWQIEBTSA-N
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
Names and Synonyms
- Celastrol Synonym
- 24,25,26-Trinoroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-9,13-dimethyl-2-oxo-, (9β,13α,14β,20α)- Synonym
- D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20α)- Synonym
- 24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo- Synonym
- (9β,13α,14β,20α)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid Synonym
- Celastrol Synonym
- Tripterin Synonym
- 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, [2R-(2α,4aβ,6aβ,12bβ,14aα,14bβ)]- Synonym
- 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, (2R,4aS,6aS,12bR,14aS,14bR)- Synonym
- NSC 70931 Synonym
- UI1590 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.62 g/mol | CAS Common Chemistry |
| 450.61900000000037 g/mol | RDKit | |
| 450.619 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Celastrol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KQJSQWZMSAGSHN-JJWQIEBTSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Celastrol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 6.697700000000006 | RDKit |
| 6.6977 | RDKit | |
| 7.14 | chempirical lib | |
| Molar Refractivity | 128.56460000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6552 | RDKit |
| 0.66 | chempirical lib | |
| Exact Mass | 450.27700969599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 450.62 g/mol. Edit any field — others recompute live.
