CAS No.19121-58-5,Solasonine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	19121-58-5
Name:	Solasonine
Article Data:	2

Formula:	C₄₅H₇₃NO₁₆
Molecular Weight:	884.072
Synonyms:	PURAPURINE; SOLASONIN; SOLANCARPIN; PURAPURIN; SOLANINE S; α-Solasonine; SOLASODAMINE; Solasoonine; 查看更多英文别名收起
EINECS:	242-826-6
Density:	1.42 g/cm³
Melting Point:	301-303℃
PSA:	258.71000
LogP:	0.11590

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Specification

The Solasonine, with the CAS registry number 19121-58-5, is also known as beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))- (9CI). It belongs to the product category of Alkaloids. Its EINECS registry number is 242-826-6. This chemical's molecular formula is C₄₅H₇₃NO₁₆ and molecular weight is 884.06. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of Solasonine: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 55.59; (7)ACD/KOC (pH 5.5): 7.76; (8)ACD/KOC (pH 7.4): 257.92; (9)#H bond acceptors: 17; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 17; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 220.89 cm³; (14)Molar Volume: 622.4 cm³; (15)Surface Tension: 72.6 dyne/cm; (16)Density: 1.42 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O([C@H]8[C@H](O[C@@H]5C/C4=C/C[C@H]3[C@@H]6C[C@@H]2O[C@@]1(NC[C@H](C)CC1)[C@@H](C)[C@@H]2[C@@]6(C)CC[C@@H]3[C@@]4(C)CC5)O[C@H](CO)[C@H](O)[C@@H]8O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]9O[C@H ]([C@H](O)[C@@H](O)[C@H]9O)C
(2)InChI: InChI=1/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
(3)InChIKey: QCTMYNGDIBTNSK-XEAAVONHBC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	77300ug/kg (77.3mg/kg)		Indian Journal of Experimental Biology. Vol. 15, Pg. 285, 1977.