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Cas Database

Name	Pristimerin	EINECS	N/A
CAS No.	1258-84-0	Density	1.16g/cm³
PSA	63.60000	LogP	6.78610
Solubility	N/A	Melting Point	219.5°C
Formula	C30H40 O4	Boiling Point	607.7°Cat760mmHg
Molecular Weight	464.645	Flash Point	195.1°C
Transport Information	N/A	Appearance	N/A
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.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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	Article Data	16

Pristimerin Chemical Properties

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

Pristimerin Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	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.

Pristimerin 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.

Pristimerin 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) .

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