CAS No.115960-14-0,Hidiosmin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115960-14-0
Name:	Hidiosmin
Article Data:	1

Formula:	C₃₀H₃₆O₁₆
Molecular Weight:	652.606
Synonyms:	5-O-(b-Hydroxyethyl)diosmin;5-(2-Hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside;Venosmil;O-(beta-Hydroxyethyl)diosmin;O-(β-Hydroxyethyl)diosmin;
Density:	1.63 g/cm³
Boiling Point:	962.7 °C at 760 mmHg
Flash Point:	311.1 °C
PSA:	247.43000
LogP:	-1.42420

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Specification

The CAS registry number of 4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)- is 115960-14-0. The IUPAC name is 5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one. In addition, the molecular formula is C₃₀H₃₆O₁₆ and the molecular weight is 652.60. It should be stored in a cool and dry place.

Physical properties about 4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)- are: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 4.91; (6)ACD/BCF (pH 7.4): 4.89; (7)ACD/KOC (pH 5.5): 108.58; (8)ACD/KOC (pH 7.4): 108.32; (9)#H bond acceptors: 16; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 155.52 Å²; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 152.7 cm³; (15)Molar Volume: 399.8 cm³; (16)Polarizability: 60.53 ×10^-24cm³; (17)Surface Tension: 95 dyne/cm; (18)Density: 1.63 g/cm³; (19)Flash Point: 311.1 °C; (20)Enthalpy of Vaporization: 146.87 kJ/mol; (21)Boiling Point: 962.7 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\4c5c(OCCO)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O/C(c3ccc(OC)c(O)c3)=C/4
(2)InChI: InChI=1/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
(3)InChIKey: XYFLWVOTXWXNAM-WTNNCJBMBP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 12, Pg. 1015, 1987.
mouse	LD50	intravenous	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 12, Pg. 1015, 1987.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 12, Pg. 1015, 1987.
rat	LD50	intraperitoneal	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 12, Pg. 1015, 1987.
rat	LD50	intravenous	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 12, Pg. 1015, 1987.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Drugs of the Future. Vol. 12, Pg. 1015, 1987.