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Saikosaponin B1
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Name

Saikosaponin B1

 EINECS N/A
CAS No. 58558-08-0 Density 1.35 g/cm3
PSA 218.99000 LogP 1.68060
Solubility N/A Melting Point 235-238 °C
Formula C42H68O13 Boiling Point 909.9 °C at 760 mmHg
Molecular Weight 780.994 Flash Point 504.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 58558-08-0 (Saikosaponin B1) Hazard Symbols N/A
Synonyms

Saikosapanin B1;a-D-Galactopyranoside,(3a,4R,16a)-16,23,28- trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-a-D-glucopyranosyl-;(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol;beta-D-Galactopyranoside, (3beta,4alpha,16beta)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-;(3β,16β)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside;

Article Data 3

Saikosaponin B1 Specification

The Saikosaponin B1, with the CAS registry number 58558-08-0, has the systematic name of (3β,16β)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside. And the molecular formula of the chemical is C42H68O13.

The characteristics of Saikosaponin B1 are as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 316; (6)ACD/BCF (pH 7.4): 316; (7)ACD/KOC (pH 5.5): 2142; (8)ACD/KOC (pH 7.4): 2142; (9)#H bond acceptors: 13; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 218.99 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 202.119 cm3; (15)Molar Volume: 576.224 cm3; (16)Polarizability: 80.126×10-24cm3; (17)Surface Tension: 68.505 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 504.075 °C; (20)Enthalpy of Vaporization: 150.179 kJ/mol; (21)Boiling Point: 909.877 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O([C@@H]6[C@@H](O)[C@H](O[C@H]4CC[C@]3(C)[C@H]5/C=C\C2=C1/CC(C)(C)CC[C@]1(CO)[C@@H](O)C[C@@]2(C)[C@]5(C)CC[C@H]3[C@]4(C)CO)O[C@H](C)[C@@H]6O)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
(2)InChI: InChI=1/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
(3)InChIKey: WRYJYFCCMSVEPQ-MNIDVGFKBX

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