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6619-97-2

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Basic Information
CAS No.: 6619-97-2
Name: (5beta,9beta,10xi,15beta)-15-(acetyloxy)kaur-16-en-18-oic acid
Molecular Structure:
Molecular Structure of 6619-97-2 ((5beta,9beta,10xi,15beta)-15-(acetyloxy)kaur-16-en-18-oic acid)
Formula: C22H32O4
Molecular Weight: 360.494
Synonyms: Xylopic saeure;15|A-Hydroxyprogesterone;
Density: 1.15g/cm3
Boiling Point: 475.1°C at 760 mmHg
Flash Point: 159°C
Safety: A poison by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 63.60000
LogP: 4.58170
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Chemistry

Empirical Formula of Xylopic acid (CAS NO.6619-97-2): C22H32O4
Molecular Weight: 360.4871 g/mol
Index of Refraction: 1.547
Density: 1.15 g/cm3
Flash Point: 159 °C
Enthalpy of Vaporization: 80.9 kJ/mol
Boiling Point: 475.1 °C at 760 mmHg
Vapour Pressure: 2.46E-10 mmHg at 25 °C
Structure of Xylopic acid (CAS NO.6619-97-2):
                          
Canonical SMILES: CC(=O)OC1C(=C)C2CCC3C1(C2)CCC4C3(CCCC4(C)C(=O)O)C
InChI: InChI=1S/C22H32O4/c1-13-15-6-7-17-20(3)9-5-10-21(4,19(24)25)16(20)8-11-22(17,12-15)18(13)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)
InChIKey: AQBQBBLJTDSVLC-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-rat LD50:0.5 ng/kg

     JOETD7    Journal of Ethnopharmacology. 77 (2001),165.
2.    

ipr-rat TDLo:20 mg/kg

     JOETD7    Journal of Ethnopharmacology. 77 (2001),165.
3.    

orl-rat TDLo:50 mg/kg

     JOETD7    Journal of Ethnopharmacology. 77 (2001),165.

Safety Profile

A poison by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Xylopic acid (CAS NO.6619-97-2) also can be called Kaur-16-en-18-oic acid, 15-(acetyloxy)-, (4.alpha.,15.beta.)- ; and 15-(Acetyloxy)kaur-16-en-18-oic acid .