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Timosaponin B Ii
CAS: 136656-07-0 | C45H76O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136656-07-0
Molecular Formula:
C45H76O19
Molecular Mass:
921.08 g/mol
Names and Synonyms:
Timosaponin B Ii
β-D-Galactopyranoside, (3β,5β,22α,25S)-26-(β-D-glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-
1H-Naphth[2′,1′:4,5]indeno[2,1-b]furan, β-D-galactopyranoside deriv.
(3β,5β,22α,25S)-26-(β-D-Glucopyranosyloxy)-22-hydroxyfurostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside
Prototimosaponin A III
Timosaponin B II
25S-Timosaponin B II
Furostan, β-D-galactopyranoside deriv.
Identifiers:
SMILES:
C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 921.08 g/mol | CAS Common Chemistry |
| 921.0840000000001 g/mol | RDKit | |
| 920.498080212 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SORUXVRKWOHYEO-UJDJZYEZSA-N | CAS Common Chemistry |
| Name | Timosaponin B II | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 307.37 Ų | RDKit |
| LogP | -1.7791999999999868 | RDKit |
| Molar Refractivity | 218.97759999999937 | RDKit |
