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76-28-8

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Basic Information
CAS No.: 76-28-8
Name: 11α-Hydroxydigitoxigenin
Article Data: 17
Molecular Structure:
Molecular Structure of 76-28-8 (11α-Hydroxydigitoxigenin)
Formula: C23H34O5
Molecular Weight: 390.52
Synonyms: 5β-Card-20(22)-enolide, 3β,11α,14-trihydroxy- (7CI,8CI);Sarmentogenin (6CI);11α-Hydroxydigitoxigenin;3β,11α,14-trihydroxy-5β-card-20(22)-enolide;(3β,5β,11α)-3,11,14-trihydroxycard-20(22)-enolide;Card-20(22)-enolide, 3,11,14-trihydroxy-, (3-β,5-β,11-α)- (9CI);
Density: 1.297 g/cm3
Melting Point: 278-282°; melting at 258°
Boiling Point: 589.4 °C at 760 mmHg
Flash Point: 203 °C
PSA: 86.99000
LogP: 2.57510
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Specification

The Card-20(22)-enolide,3,11,14-trihydroxy-, (3β,5β,11α)-, with the CAS registry number 76-28-8, has the systematic nane of (3β,5β,11α)-3,11,14-trihydroxycard-20(22)-enolide. It is also called 11-α-Hydroxydigitoxigenin. And the molecular formula of the chemical is C23H34O5.

The characteristics of Card-20(22)-enolide,3,11,14-trihydroxy-, (3β,5β,11α)- are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.39; (6)ACD/BCF (pH 7.4): 6.39; (7)ACD/KOC (pH 5.5): 131.28; (8)ACD/KOC (pH 7.4): 131.28; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 104.27 cm3; (15)Molar Volume: 301 cm3; (16)Polarizability: 41.33×10-24cm3; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 203 °C; (20)Enthalpy of Vaporization: 100.96 kJ/mol; (21)Boiling Point: 589.4 °C at 760 mmHg; (22)Vapour Pressure: 2.4E-16 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/1OCC(=C\1)\[C@@H]2[C@@]4([C@](O)(CC2)[C@@H]5CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]5[C@H](O)C4)C
(2)InChI: InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1
(3)InChIKey: FLMSQRUGSHIKCT-DDZQJACLBI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 458ug/kg (0.458mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 103, Pg. 420, 1951.