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;
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