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Molecule
Saikosaponin C
CAS: 20736-08-7 · C48H78O17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20736-08-7
- Molecular Formula
- C48H78O17
- Molecular Mass
- 927.14 g/mol
Identifiers
CAS Registry Number
20736-08-7
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
VJEMOEYSQDKAQF-JDRYWMLESA-N
InChI
InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1
Names and Synonyms
- Saikosaponin C Synonym
- β-D-Glucopyranoside, (3β,16β)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]- Synonym
- Saikosaponin C Synonym
- Oleanane, β-D-glucopyranoside deriv. Synonym
- (3β,16β)-13,28-Epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 927.14 g/mol | CAS Common Chemistry |
| 927.1350000000006 g/mol | RDKit | |
| 927.135 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC2OC(OC3CCC4(C)C5C=CC67OCC8(CCC(C)(C)CC68)C(O)CC7(C)C5(C)CCC4C3(C)C)C(O)C(O)C2OC9OC(C)C(O)C(O)C9O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJEMOEYSQDKAQF-JDRYWMLESA-N | CAS Common Chemistry |
| Melting Point | 310-314 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Saikosaponin C | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 266.90999999999997 Ų | RDKit |
| 266.91 Ų | RDKit | |
| LogP | 0.6287000000000058 | RDKit |
| 0.6287 | RDKit | |
| Molar Refractivity | 228.04699999999926 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 926.5239010360003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 927.14 g/mol. Edit any field — others recompute live.
