Name: sapindoside B
SKU: 30994-75-3

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Basic Information

Molecular Structure:
CAS No.:	30994-75-3
Name:	sapindoside B
Article Data:	14

Formula:	C46H74 O16
Molecular Weight:	883.084
Synonyms:	SapindosideB (8CI);Akebia saponin PG;Kalopanaxsaponin I;Prosapogenin CP5;
Density:	1.38g/cm³
Boiling Point:	975.1°Cat760mmHg
Flash Point:	280.8°C

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Specification

The Sapindoside B, with the CAS registry number 30994-75-3.It belongs to the product Organic matters,Pharmaceutical Intermediates. And it is Isolated from Locinera fulvotomentosa. This chemical's molecular formula is C₄₆H₇₄O₁₆ and molecular weight is 883.07. What's more, Its systematic name is (3β)-23-Hydroxy-3-{[β-D-xylopyranosyl-(1->3)-6-deoxy-α-L-mannopyranosyl-(1->2)-α-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid.

Physical properties about Sapindoside B are: (1)ACD/LogP: 4.012; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 78.40; (6)ACD/BCF (pH 7.4): 1.24; (7)ACD/KOC (pH 5.5): 431.02; (8)ACD/KOC (pH 7.4): 6.79; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 16; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 222.452 cm³; (14)Molar Volume: 638.32 cm³; (15)Surface Tension: 69.7109985351563 dyne/cm; (16)Density: 1.383 g/cm³; (17)Flash Point: 280.828 °C; (18)Enthalpy of Vaporization: 161.069 kJ/mol; (19)Boiling Point: 975.102 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C;

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)[C@@]82[C@H](/C1=C/C[C@H]7[C@](C)([C@]1(C)CC2)CC[C@@H]6[C@]7(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4O)[C@@]6(C)CO)CC(C)(C)CC8;
(2)Std. InChI:InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1;
(3)Std. InChIKey:IAGSHEHQJJTLLR-FNINEVAMSA-N;