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Molecule
Soyasaponin Ba
CAS: 114590-20-4 · C48H78O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114590-20-4
- Molecular Formula
- C48H78O19
- Molecular Mass
- 959.13 g/mol
Identifiers
CAS Registry Number
114590-20-4
SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[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)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
WFRQIKSNAYYUJZ-BKQVBUAGSA-N
InChI
InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
Names and Synonyms
- Soyasaponin Ba Synonym
- β-D-Glucopyranosiduronic acid, (3β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)- Synonym
- (3β,4β,22β)-22,23-Dihydroxyolean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid Synonym
- Soyasaponin V Synonym
- Soyasaponin Ba Synonym
- Soyasaponin M2 Synonym
- Soysaponin M2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 959.13 g/mol | CAS Common Chemistry |
| 959.1330000000003 g/mol | RDKit | |
| 959.133 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WFRQIKSNAYYUJZ-BKQVBUAGSA-N | CAS Common Chemistry |
| Name | Soyasaponin Ba | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 315.21 Ų | RDKit |
| LogP | -0.3229999999999915 | RDKit |
| -0.323 | RDKit | |
| Molar Refractivity | 231.97159999999926 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 958.5137302760002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 959.13 g/mol. Edit any field — others recompute live.
