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| CAS No.: | 12772-57-5 |
|---|---|
| Name: | RADICICOL |
| Molecular Structure: | |
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|
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| Formula: | C18H17ClO6 |
| Molecular Weight: | 364.78 |
| Synonyms: | Monorderne; |
| Density: | 1.364 g/cm3 |
| Melting Point: | 193.5° |
| Boiling Point: | 656.2 °C at 760 mmHg |
| Flash Point: | 350.7 °C |
| Appearance: | White/yellow powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
| Transport Information: | UN 2811 |
| PSA: | 96.36000 |
| LogP: | 2.69160 |
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Specification
The 6H-Oxireno[e][2]benzoxacyclotetradecin-6,12(7H)-dione,8-chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-,(1aR,2Z,4E,14R,15aR)-, with the CAS registry number of 12772-57-5, is also known as Monorderne. It belongs to the product category of Heat Shock Protein 90. Its molecular formula is C18H17ClO6 and molecular weight is 364.78. What's more, its systematic name is (2Z,4E)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione. This chemical's classification codes are Anti-Infective Agents; Antibiotics, Antifungal; Antifungal Agents. It is a natural product that binds to Hsp90 (Heat Shock Protein 90) and alters its function. HSP90 client proteins play important roles in the regulation of the cell cycle, cell growth, cell survival, apoptosis, angiogenesis and oncogenesis.
Physical properties about the 6H-Oxireno[e][2]benzoxacyclotetradecin-6,12(7H)-dione,8-chloro-1a,14,15,15a-tetrahydro-9,11-dihydroxy-14-methyl-,(1aR,2Z,4E,14R,15aR)- are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 7.14; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 135.1; (8)ACD/KOC (pH 7.4): 8.09; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 96.36 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 89.41 cm3; (15)Molar Volume: 267.3 cm3; (16)Surface Tension: 50 dyne/cm; (17)Density: 1.364 g/cm3; (18)Flash Point: 350.7 °C; (19)Enthalpy of Vaporization: 100.13 kJ/mol; (20)Boiling Point: 656.2 °C at 760 mmHg; (21)Vapour Pressure: 7.97E-18 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C=C\C=C/C3OC3CC(C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
(2) InChI: InChI=1/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-
(3) InChIKey: WYZWZEOGROVVHK-HZDAAVBUBT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 175mg/kg (175mg/kg) | "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 2, Pg. 448, 1980. | |
| mouse | LD50 | oral | 300mg/kg (300mg/kg) | Journal of Antibiotics. Vol. 48, Pg. 824, 1995. Link to PubMed |