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50802-21-6

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Basic Information
CAS No.: 50802-21-6
Name: tingenone
Molecular Structure:
Molecular Structure of 50802-21-6 (tingenone)
Formula: C28H36 O3
Molecular Weight: 420.592
Synonyms: D:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione,3-hydroxy-, (20b)-;Tingenone (7CI); 2,10(6bH,9H)-Picenedione,7,8,8a,11,12,12a,12b,13,14,14a-decahydro-3-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-,(6bS,8aS,11R,12aR,12bS,14aR)-; 2,10(6bH,9H)-Picenedione,7,8,8a,11,12,12a,12b,13,14,14a-decahydro-3-hydroxy-4,6b,8a,11,12b,14a-hexamethyl-,[6bS-(6ba,8aa,11a,12aa,12bb,14aa)]-; Maitenin; Maytenin; NSC 608781; Tingenin A; Tingenon; Tingenone III
Density: 1.16g/cm3
Melting Point: 203.5°C
Boiling Point: 606.5°C at 760 mmHg
Flash Point: 334.6°C
Safety: Poison by intravenous route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 54.37000
LogP: 6.42190
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Chemistry

Product Name: Tingenone (CAS NO.50802-21-6)


Molecular Formula: C28H36O3
Molecular Weight: 420.64g/mol
Mol File: 50802-21-6.mol
Boiling point: 606.5 °C at 760 mmHg
Flash Point: 334.6 °C
Density:  1.16 g/cm3 
Surface Tension: 47.6 dyne/cm
Enthalpy of Vaporization: 103.41 kJ/mol
Vapour Pressure: 3.04E-17 mmHg at 25°C
XLogP3-AA: 5.4
H-Bond Donor: 1
H-Bond Acceptor: 3
Structure Descriptors of Tingenone (CAS NO.50802-21-6):
  IUPAC Name: (6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
  Canonical SMILES: CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
  Isomeric SMILES: C[C@@H]1C[C@@H]2[C@@](CC[C@@]3([C@@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C
  InChI: InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1 
  InChIKey: WSTYNZDAOAEEKG-QSPBTJQRSA-N

Toxicity Data With Reference

1.    

dni-omi 4700 nmol/L

     EXPEAM    Experientia. 41 (1985),646.
2.    

oms-omi 19 µmol/L

     EXPEAM    Experientia. 41 (1985),646.
3.    

ivn-mus LD50:15 mg/kg

     85GDA2    CRC Handbook of Antibiotic Compounds, Volumes 1-9. 8 (1)(1982),91.

Safety Profile

Poison by intravenous route. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Tingenone ,its CAS NO. is 50802-21-6,the synonyms is Maitenin ; Maytenin ; Tingenin A ; Tingenon ; D:A-Friedo-24,30-dinoroleana-1(10),3,5,7-tetraene-2,21-dione, 3-hydroxy-, (20-beta)- .