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465-68-9

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Basic Information
CAS No.: 465-68-9
Name: 12,14-dihydroxy-11-oxo-17-(4-oxo-4,5-dihydrofuran-2-yl)-7,15-epoxyandrostan-3-yl 2,6-dideoxy-3-O-methylhexopyranoside
Molecular Structure:
Molecular Structure of 465-68-9 (12,14-dihydroxy-11-oxo-17-(4-oxo-4,5-dihydrofuran-2-yl)-7,15-epoxyandrostan-3-yl 2,6-dideoxy-3-O-methylhexopyranoside)
Formula: C30H42O10
Molecular Weight: 562.65
Synonyms: Leptosid;
Density: 1.39 g/cm3
Boiling Point: 736 °C at 760 mmHg
Flash Point: 238.7 °C
PSA: 140.98000
LogP: 1.27640
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Specification

This chemical is called Leptoside, and its systematic name is 12,14-dihydroxy-11-oxo-17-(4-oxo-4,5-dihydrofuran-2-yl)-7,15-epoxyandrostan-3-yl 2,6-dideoxy-3-O-methylhexopyranoside. With the molecular formula of C30H42O10, its molecular weight is 562.65. The CAS registry number of this chemical is 465-68-9.

Other characteristics of the Leptoside can be summarised as followings: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.07; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.94; (8)ACD/KOC (pH 7.4): 25.94; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 107.98 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 139.65 cm3; (15)Molar Volume: 404.7 cm3; (16)Polarizability: 55.36×10-24cm3; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 238.7 °C; (20)Enthalpy of Vaporization: 122.59 kJ/mol; (21)Boiling Point: 736 °C at 760 mmHg; (22)Vapour Pressure: 5.25E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1\C=C(/OC1)C2CC4OC7C3C(C(=O)C(O)C2(C)C34O)C6(C)C(CC(OC5OC(C(O)C(OC)C5)C)CC6)C7
2.InChI: InChI=1/C30H42O10/c1-13-25(32)20(36-4)11-22(38-13)39-16-5-6-28(2)14(7-16)8-19-23-24(28)26(33)27(34)29(3)17(18-9-15(31)12-37-18)10-21(40-19)30(23,29)35/h9,13-14,16-17,19-25,27,32,34-35H,5-8,10-12H2,1-4H3
3.InChIKey: HAIZPCLVGBYWBK-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 1888ug/kg (1.888mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 111, Pg. 365, 1954.