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Molecule
Saikosaponin B1
CAS: 58558-08-0 · C42H68O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58558-08-0
- Molecular Formula
- C42H68O13
- Molecular Mass
- 780.99 g/mol
Identifiers
CAS Registry Number
58558-08-0
SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[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
WRYJYFCCMSVEPQ-MNIDVGFKSA-N
InChI
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
Names and Synonyms
- Saikosaponin B1 Common Name
- β-D-Galactopyranoside, (3β,4α,16β)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl- Synonym
- (3β,4α,16β)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside Synonym
- Saikosaponin B1 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=CC6=C7CC(C)(C)CCC7(CO)C(O)CC6(C)C5(C)CCC4C3(C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WRYJYFCCMSVEPQ-MNIDVGFKSA-N | CAS Common Chemistry |
| Name | Saikosaponin B1 | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 218.98999999999998 Ų | RDKit |
| 218.99 Ų | RDKit | |
| LogP | 1.6806000000000008 | RDKit |
| 1.6806 | RDKit | |
| Molar Refractivity | 198.76419999999942 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
