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Timosaponin A Iii
CAS: 41059-79-4 | C39H64O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41059-79-4
Molecular Formula:
C39H64O13
Molecular Mass:
740.93 g/mol
Names and Synonyms:
Timosaponin A Iii
β-D-Galactopyranoside, (3β,5β,25S)-spirostan-3-yl 2-O-β-D-glucopyranosyl-
Timosaponin A III
(3β,5β,25S)-Spirostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside
Timosaponine A III
Filiferin B
Sarsasapogenin, 2-O-β-D-glucopyranosyl-β-D-galactopyranoside
Zhi-mu saponin
Anemarsaponin A 3
Xilingsaponin A
Sarsasapogenin-3-O-(2′-O-β-glucopyranosyl-β-galactopyranoside)
Identifiers:
SMILES:
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[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]1[C@@H]2C
InChI:
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
Key Properties
Melting Point
317-322 °C
CAS Common Chemistry
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 | 740.93 g/mol | CAS Common Chemistry |
| 740.9279999999999 g/mol | RDKit | |
| 740.4346921079998 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5C4CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C3)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MMTWXUQMLQGAPC-YXOKLLKRSA-N | CAS Common Chemistry |
| Melting Point | 317-322 °C | CAS Common Chemistry |
| Name | Timosaponin A III | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.98999999999998 Ų | RDKit |
| LogP | 1.4422000000000028 | RDKit |
| Molar Refractivity | 182.9915999999996 | RDKit |
