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Molecule
Pristimerin
CAS: 1258-84-0 · C30H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1258-84-0
- Molecular Formula
- C30H40O4
- Molecular Mass
- 464.65 g/mol
Identifiers
CAS Registry Number
1258-84-0
SMILES
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChI Key
JFACETXYABVHFD-WXPPGMDDSA-N
InChI
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
Names and Synonyms
- Pristimerin Common Name
- 24,25,26-Trinoroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-9,13-dimethyl-2-oxo-, methyl ester, (9β,13α,14β,20α)- Synonym
- 24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester Synonym
- Pristimerin Synonym
- D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20α)- Synonym
- Celastrol, methyl ester 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-, methyl ester, [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-, methyl ester, (2R,4aS,6aS,12bR,14aS,14bR)- Synonym
- NSC 99281 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.65 g/mol | CAS Common Chemistry |
| 464.64600000000036 g/mol | RDKit | |
| 464.646 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)OC)(C)CCC5(C)CCC34C)C(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFACETXYABVHFD-WXPPGMDDSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | Pristimerin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 6.786100000000007 | RDKit |
| 6.7861 | RDKit | |
| Molar Refractivity | 132.94480000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 464.29265975999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 464.65 g/mol. Edit any field — others recompute live.
