CAS No.465-11-2,GAMABUFOTALIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	465-11-2
Name:	GAMABUFOTALIN

Formula:	C₂₄H₃₄O₅
Molecular Weight:	402.5238
Synonyms:	5b-Bufa-20,22-dienolide, 3b,11a,14-trihydroxy- (7CI,8CI);Gamabufotalin (6CI);Gamabufagin;Gamabufogenin;Gammabufotalin;NSC 90384;
Density:	1.289 g/cm³
Melting Point:	254°
Boiling Point:	595.8 °C at 760 mmHg
Flash Point:	203.4 °C
PSA:	90.90000
LogP:	3.21270

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Specification

The Gamabufotalin, with the CAS registry number 465-11-2, is also known as (3β,5β,11α)-3,11,14-Trihydroxybufa-20,22-dienolide. It belongs to the classification code of Natural Product. This chemical's molecular formula is C₂₄H₃₄O₅ and molecular weight is 402.52. What's more, its IUPAC name is called 5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-Trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Physical properties about Gamabufotalin are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 53.99 Å²; (7)Index of Refraction: 1.612; (8)Molar Refractivity: 108.48 cm³; (9)Molar Volume: 312 cm³; (10)Surface Tension: 60 dyne/cm; (11)Density: 1.289 g/cm³; (12)Flash Point: 203.4 °C; (13)Enthalpy of Vaporization: 101.87 kJ/mol; (14)Boiling Point: 595.8 °C at 760 mmHg; (15)Vapour Pressure: 1.12E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1O\C=C(/C=C/1)[C@@H]4[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]5(C)CC[C@H](O)C[C@H]5CC[C@H]2[C@@]3(O)CC4
(2) InChI: InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1
(3) InChIKey: FMTLOAVOGWSPEF-KJRPADTMSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intravenous	100ug/kg (0.1mg/kg)		"Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 191, 1963.