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