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Molecule
Calenduloside E
CAS: 26020-14-4 · C36H56O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26020-14-4
- Molecular Formula
- C36H56O9
- Molecular Mass
- 632.84 g/mol
Identifiers
CAS Registry Number
26020-14-4
SMILES
CC1(C)CC[C@]2(C(=O)O)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(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
IUCHKMAZAWJNBJ-RCYXVVTDSA-N
InChI
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
Names and Synonyms
- Calenduloside E Synonym
- β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl Synonym
- Olean-12-en-28-oic acid, 3β-(β-D-glucopyranuronosyloxy)- Synonym
- Glucopyranosiduronic acid, 3β-hydroxyolean-12-en-28-oic acid, β-D- Synonym
- 28-Noroleanane, β-D-glucopyranosiduronic acid deriv. Synonym
- (3β)-17-Carboxy-28-norolean-12-en-3-yl β-D-glucopyranosiduronic acid Synonym
- Calenduloside E Synonym
- Oleanolic acid 3-O-β-D-glucuronopyranoside Synonym
- Silphioside F Synonym
- Polysciasaponin P7 Synonym
- Momordin Ib Synonym
- Oleanolic acid 3-O-glucuronide Synonym
- 3-O-(β-D-Glucopyranuronosyl)oleanolic acid Synonym
- Glycoside St-E Synonym
- 28-Desglucosylchikusetsusaponin IVa Synonym
- 3β-Hydroxyolean-12-en-28-oic acid 3-O-β-D-glucuronide Synonym
- Scheffleraside I Synonym
- 3-O-β-D-Glucuronopyranosyloleanolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 632.84 g/mol | CAS Common Chemistry |
| 632.8349999999999 g/mol | RDKit | |
| 632.835 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUCHKMAZAWJNBJ-RCYXVVTDSA-N | CAS Common Chemistry |
| Melting Point | 243-245 °C (decomp) | CAS Common Chemistry |
| Name | Calenduloside E | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.75 Ų | RDKit |
| LogP | 5.150100000000004 | RDKit |
| 5.1501 | RDKit | |
| Molar Refractivity | 165.86499999999972 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 632.3924333719998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 632.84 g/mol. Edit any field — others recompute live.
