CAS No.12772-57-5,RADICICOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	12772-57-5
Name:	RADICICOL
Article Data:	7

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