Basic information
- Name:
4,8,12-Tetradecatrienoicacid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (4E,8E)-
- Superlist Name:
- Gefarnate
- CAS No.:
51-77-4
- Molecular Structure:
- Formula:
- C27H44O2
- Molecular Weight:
- 400.71
- Deleted CAS:
- 30462-47-6
- Synonyms:
- 4,8,12-Tetradecatrienoicacid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, (4E,8E)-(9CI);4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-,3,7-dimethyl-2,6-octadienyl ester, (E,E,E)- (8CI);5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienylester;Alsanate;Arsanyl;DA 688;Gefanil;Gefarnil;Gefarnyl;Gefulcer;Geranyl farnesylacetate;Osteol;Salanil;Zackal;trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate;
- EINECS:
- 200-121-0
- Density:
- 0.9 g/cm3
- Boiling Point:
- 484.7 °C at 760 mmHg
- Flash Point:
- 93.4 °C
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The CAS register number of Gefarnate is 51-77-4. It also can be called as (E,E,E)-5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester and the IUPAC name about this chemical is [(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate. The molecular formula about this chemical is C27H44O2 and the molecular weight is 400.64. Classification code about this chemical are Anti-ulcer agents, Drug / Therapeutic Agent, Gastrointestinal Agents. This chemical is a water insoluble terpene fatty acid and it can be used in the treatment of gastrointestinal ulcers, it facilitates the healing and function of mucosal tissue.
Physical properties about Gefarnate are: (1)ACD/LogP: 10.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.53; (4)ACD/LogD (pH 7.4): 10.53; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 15; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.489; (13)Molar Refractivity: 128.41 cm3; (14)Molar Volume: 444.7 cm3; (15)Polarizability: 50.9x10-24cm3; (16)Surface Tension: 30.8 dyne/cm; (17)Enthalpy of Vaporization: 75.01 kJ/mol; (18)Boiling Point: 484.7 °C at 760 mmHg; (19)Vapour Pressure: 1.5E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC/C=C(/CC/C=C(\C)C)C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
(2)InChI: InChI=1/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
(3)InChIKey: ZPACYDRSPFRDHO-ROBAGEODBS
(4)Std. InChI: InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
(5)Std. InChIKey: ZPACYDRSPFRDHO-ROBAGEODSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intramuscular | > 13500mg/kg (13500mg/kg) | Drugs in Japan Vol. 6, Pg. 266, 1982. | |
| mouse | LD50 | intraperitoneal | > 4gm/kg (4000mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 457, 1963. | |
| mouse | LD50 | intravenous | 2821mg/kg (2821mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 457, 1963. | |
| mouse | LD50 | oral | > 8gm/kg (8000mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 457, 1963. | |
| mouse | LD50 | subcutaneous | > 13500mg/kg (13500mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 11, Pg. 373, 1969. |
| rat | LD50 | intramuscular | > 13500mg/kg (13500mg/kg) | Drugs in Japan Vol. 6, Pg. 266, 1982. | |
| rat | LD50 | intravenous | 2040mg/kg (2040mg/kg) | Drugs in Japan Vol. 6, Pg. 266, 1982. | |
| rat | LD50 | oral | > 9gm/kg (9000mg/kg) | Drugs in Japan Vol. 6, Pg. 266, 1982. | |
| rat | LD50 | subcutaneous | > 13500mg/kg (13500mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 11, Pg. 373, 1969. |