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Molecule
Saikosaponin A
CAS: 20736-09-8 · C42H68O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20736-09-8
- Molecular Formula
- C42H68O13
- Molecular Mass
- 780.99 g/mol
Identifiers
CAS Registry Number
20736-09-8
SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChI Key
KYWSCMDFVARMPN-MSSMMRRTSA-N
InChI
InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
Names and Synonyms
- Saikosaponin A Synonym
- β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl- Synonym
- Saikosaponin A Synonym
- Oleanane, β-D-galactopyranoside deriv. Synonym
- (3β,4α,16β)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside Synonym
- Salikosaponin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 780.99 g/mol | CAS Common Chemistry |
| 780.993000000001 g/mol | RDKit | |
| 780.993 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(OC(C)C2O)OC3CCC4(C)C5C=CC67OCC8(CCC(C)(C)CC68)C(O)CC7(C)C5(C)CCC4C3(C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYWSCMDFVARMPN-MSSMMRRTSA-N | CAS Common Chemistry |
| Melting Point | 225-231 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Saikosaponin A | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 207.98999999999998 Ų | RDKit |
| 207.99 Ų | RDKit | |
| LogP | 1.7769000000000017 | RDKit |
| 1.7769 | RDKit | |
| Molar Refractivity | 196.82539999999943 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 780.4659922360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 780.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C42H68O13.
