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| CAS No.: | 1258-84-0 |
|---|---|
| Name: | pristimerin |
| Molecular Structure: | |
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| Formula: | C30H40 O4 |
| Molecular Weight: | 464.645 |
| Synonyms: | 24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oicacid, 3-hydroxy-2-oxo-, methyl ester (8CI);D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-,methyl ester, (20a)-;Pristimerin (7CI); 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)-; 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-(2a,4ab,6ab,12bb,14aa,14bb)]-; Celastrol, methyl ester; NSC 99281 |
| Density: | 1.16g/cm3 |
| Melting Point: | 219.5°C |
| Boiling Point: | 607.7°Cat760mmHg |
| Flash Point: | 195.1°C |
| Safety: | Poison by subcutaneous and intraperitoneal routes. Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also ETHERS. |
| PSA: | 63.60000 |
| LogP: | 6.78610 |
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Chemistry
Product Name: Pristimerin (CAS NO.1258-84-0)
Molecular Formula: C30H40O4
Molecular Weight: 464.70g/mol
Mol File: 1258-84-0.mol
Boiling point: 607.7 °C at 760 mmHg
Flash Point: 195.1 °C
Density: 1.16 g/cm3
Surface Tension: 47.4 dyne/cm
Enthalpy of Vaporization: 103.58 kJ/mol
Vapour Pressure: 2.63E-17 mmHg at 25°C
XLogP3-AA: 6.3
H-Bond Donor: 1
H-Bond Acceptor: 4
Structure Descriptors of Pristimerin (CAS NO.1258-84-0):
IUPAC Name: methyl(2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Canonical SMILES: CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O
Isomeric SMILES: CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O
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
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(1), Pg. 90, 1982. | |
| mouse | LD50 | oral | 8gm/kg (8000mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(1), Pg. 90, 1982. | |
| mouse | LD50 | subcutaneous | 400mg/kg (400mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(1), Pg. 90, 1982. |
Safety Profile
Poison by subcutaneous and intraperitoneal routes. Mildly toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. See also ETHERS.
Specification
Pristimerin ,its CAS NO. is 1258-84-0,the synonyms is Celastrol-methylether ; 24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester ; D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester, (20alpha)- (9CI) .