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| CAS No.: | 136656-07-0 |
|---|---|
| Name: | Timosaponin BII |
| Molecular Structure: | |
 |
|
| Formula: | C45H76O19 |
| Molecular Weight: | 921.07 |
| Synonyms: | a-D-Galactopyranoside,(3a,5a,25S)-26-(a-Dglucopyranosyloxy)- 22-hydroxyfurostan-3-yl 2-O-a-D-glucopyranosyl-;β-D-galactopyranoside, (3β,5β,25S)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-;(3β,5β,25S)-26-(β-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside; |
| Density: | 1.456 g/cm3 |
| Boiling Point: | 1033.645 °C at 760 mmHg |
| Flash Point: | 578.928 °C |
| PSA: | 307.37000 |
| LogP: | -1.77920 |
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Specification
The CAS register number of Timosaponin B II is 136656-07-0. It also can be called as β-D-galactopyranoside, (3β,5β,25S)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl- and (3β,5β,25S)-26-(β-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside. The molecular formula about this chemical is C45H76O19 and the molecular weight is 921.07. It belongs to the Miscellaneous Natural Products.
Physical properties about Timosaponin B II are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.475; (4)ACD/LogD (pH 7.4): 1.475; (5)ACD/BCF (pH 5.5): 7.781; (6)ACD/BCF (pH 7.4): 7.781; (7)ACD/KOC (pH 5.5): 151.06; (8)ACD/KOC (pH 7.4): 151.059; (9)#H bond acceptors: 19; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 25; (12)Polar Surface Area: 307.37Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 224.192 cm3; (15)Molar Volume: 632.733 cm3; (16)Polarizability: 88.877x10-24cm3; (17)Surface Tension: 78.537 dyne/cm; (18)Enthalpy of Vaporization: 171.094 kJ/mol; (19)Boiling Point: 1033.645 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
(2)InChI: InChI=1/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1
(3)InChIKey: SORUXVRKWOHYEO-FRUGGTEYBE
(4)Std. InChI: InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1
(5)Std. InChIKey: SORUXVRKWOHYEO-FRUGGTEYSA-N