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Molecule
Eclalbasaponin Ii
CAS: 78285-90-2 · C36H58O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78285-90-2
- Molecular Formula
- C36H58O9
- Molecular Mass
- 634.85 g/mol
Identifiers
CAS Registry Number
78285-90-2
SMILES
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
WYDPEADEZMZKNM-ZBKPBKBGSA-N
InChI
InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
Names and Synonyms
- Eclalbasaponin Ii Common Name
- Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-16-hydroxy-, (3β,16α)- Synonym
- (3β,16α)-3-(β-D-Glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid Synonym
- Eclalbasaponin II Synonym
- Ecliptasaponin A Synonym
- Echinocystic acid-3-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 634.85 g/mol | CAS Common Chemistry |
| 634.851 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYDPEADEZMZKNM-ZBKPBKBGSA-N | CAS Common Chemistry |
| Name | Eclalbasaponin II | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 156.91 Ų | RDKit |
| LogP | 4.028600000000003 | RDKit |
| 4.0286 | RDKit | |
| Molar Refractivity | 166.7047999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 634.4080834359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 634.85 g/mol. Edit any field — others recompute live.
