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CAS No.: | 6809-52-5 |
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Name: | Teprenone |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C23H38O |
Molecular Weight: | 330.554 |
Synonyms: | Selbex;Teprenona;Teprenonum;UNII-S8S8451A4O;6,10,14,18-Tetramethyl-5,9,13,17-nonadecatetraen-2-one, mixture of (5E,9E,13E) and (5Z,9E,13E) isomers; |
EINECS: | 614-276-0 |
Density: | 0.872 g/cm3 |
Boiling Point: | 442.2 °C at 760 mmHg |
Flash Point: | 168 °C |
Solubility: | Yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 17.07000 |
LogP: | 7.89140 |
The Teprenone with CAS registry number of 6809-52-5 is also known as 5,9,13,17-Nonadecatetraen-2-one, 6,10,14,18-tetramethyl-. The IUPAC name is (5E,9E,13E)-6,10,14,18-Tetramethylnonadeca-5,9,13,17-tetraen-2-one. In addition, the formula is C23H38O and the molecular weight is 330.55. What's more, this chemical is a yellow liquid and used as a pharmaceutical drug used for the treatment of gastric ulcers.
Physical properties about Teprenone are: (1)ACD/LogP: 8.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.2; (4)ACD/LogD (pH 7.4): 8.2; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 687326.31; (8)ACD/KOC (pH 7.4): 687326.31; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 12; (11)Index of Refraction: 1.483; (12)Molar Refractivity: 108.23 cm3; (13)Molar Volume: 378.9 cm3; (14)Surface Tension: 29.8 dyne/cm; (15)Density: 0.872 g/cm3; (16)Flash Point: 168 °C; (17)Enthalpy of Vaporization: 69.96 kJ/mol; (18)Boiling Point: 442.2 °C at 760 mmHg; (19)Vapour Pressure: 5.12E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C
2. Isomeric SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C
3. InChI: InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
4. InChIKey: HUCXKZBETONXFO-NJFMWZAGSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | oral | > 1gm/kg (1000mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. | |
mouse | LD50 | intramuscular | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. | |
mouse | LD50 | intraperitoneal | 3750mg/kg (3750mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 16, Pg. 357, 1985. | |
mouse | LD50 | subcutaneous | > 10gm/kg (10000mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. | |
rat | LD50 | intramuscular | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. | |
rat | LD50 | oral | > 15gm/kg (15000mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. | |
rat | LD50 | subcutaneous | > 10gm/kg (10000mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. | |
rat | LDLo | intraperitoneal | 3500mg/kg (3500mg/kg) | Drugs in Japan Vol. -, Pg. 703, 1990. |