Name: Diginatin
SKU: 52589-12-5

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Basic Information

Molecular Structure:
CAS No.:	52589-12-5
Name:	Diginatin
Article Data:	2

Formula:	C₄₁H₆₄O₁₅
Molecular Weight:	796.95
Synonyms:	Diginatin(6CI,7CI);3-{[2, 6-Dideoxyhexopyranosyl-(1->4)-2, 6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12, 14, 16-trihydroxycard-20(22)-enolide;
EINECS:	258-028-6
Density:	1.39 g/cm³
Melting Point:	251-253°
Boiling Point:	961.6 °C at 760 mmHg
Flash Point:	287.6 °C
PSA:	223.29000
LogP:	1.18890

Synthetic route

: 62702-51-6
3β-[[3]O3-acetyl-lin-tri[1β]4]-D-ribo-2,6-dideoxy-hexopyranosyloxy]-12β,14,16β-trihydroxy-5β,14β-card-20(22)-enolide

: 52589-12-5
diginateyne

Conditions

Conditions	Yield
With methanol; sodium hydrogencarbonate

: 52589-12-5
diginateyne

: 559-57-9
3β,12β,14,16β-tetrahydroxy-5β,14β-card-20(22)-enolide

Conditions

Conditions	Yield
With hydrogenchloride
With sulfuric acid

: 52589-12-5
diginateyne

: 117876-31-0
3β,12β-diacetoxy-5β-carda-14,16,20(22)-trienolide

Conditions

Conditions	Yield
With hydrogenchloride Erwaermen des Reaktionsprodukts mit Acetanhydrid und Pyridin;

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Specification

The Diginatin, with the CAS registry number 52589-12-5, is also known as 3-{[2, 6-Dideoxyhexopyranosyl-(1->4)-2, 6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12, 14, 16-trihydroxycard-20(22)-enolide. Its EINECS registry number is 258-028-6. This chemical's molecular formula is C₄₁H₆₄O₁₅ and molecular weight is 796.9379. What's more, its IUPAC name is 3-[3-[5-[5-(4, 5-Dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12, 14, 16-trihydroxy-10, 13-dimethyl-1, 2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 15, 16, 17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Physical properties about Diginatin are: (1)ACD/LogP: -0.10; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.14; (8)ACD/KOC (pH 7.4): 21.14; (9)#H bond acceptors: 15; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 146.29 Å²; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 197.9 cm³; (15)Molar Volume: 570 cm³; (16)Polarizability: 78.45×10^-24 cm³; (17)Surface Tension: 68 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 287.6 °C; (20)Enthalpy of Vaporization: 158.79 kJ/mol; (21)Boiling Point: 961.6 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1OC/C(=C/1)C2C(O)CC8(O)C2(C)C(O)CC7C8CCC6CC(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O)C4)C)C(O)C5)C)CCC67C
(2) InChI: InChI=1/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3
(3) InChIKey: AASCKLXRKILUGL-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LDLo	intravenous	473ug/kg (0.473mg/kg)		Journal of Medicinal and Pharmaceutical Chemistry. Vol. 5, Pg. 988, 1962.