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Molecule
Chikusetsusaponin Iva
CAS: 51415-02-2 · C42H66O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51415-02-2
- Molecular Formula
- C42H66O14
- Molecular Mass
- 794.98 g/mol
Identifiers
CAS Registry Number
51415-02-2
SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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
YOSRLTNUOCHBEA-SGVKAIFKSA-N
InChI
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
Names and Synonyms
- Chikusetsusaponin Iva Common Name
- β-D-Glucopyranosiduronic acid, (3β)-28-(β-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl Synonym
- Oleanane, β-D-glucopyranosiduronic acid deriv. Synonym
- (3β)-28-(β-D-Glucopyranosyloxy)-28-oxoolean-12-en-3-yl β-D-glucopyranosiduronic acid Synonym
- Calenduloside F Synonym
- Chikusetsusaponin IVa Synonym
- Silphioside G Synonym
- Momordin IIb Synonym
- Oleanolic acid 3-O-[β-D-glucuronopyranosyl]-28-O-β-D-glucopyranoside Synonym
- 3-O-β-D-Glucuronopyranosyl)oleanolic acid 28-O-β-D-glucopyranoside Synonym
- Chikusetsusaponin Synonym
- 3-O-β-D-Glucuronopyranosyloleanolic acid 28-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 794.98 g/mol | CAS Common Chemistry |
| 794.9760000000003 g/mol | RDKit | |
| 794.976 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YOSRLTNUOCHBEA-SGVKAIFKSA-N | CAS Common Chemistry |
| Melting Point | 197-199 °C (decomp) | CAS Common Chemistry |
| Name | Chikusetsusaponin IVa | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 232.89999999999998 Ų | RDKit |
| 232.9 Ų | RDKit | |
| LogP | 2.4086000000000016 | RDKit |
| 2.4086 | RDKit | |
| Molar Refractivity | 198.0883999999994 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 794.445256792 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
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 = 794.98 g/mol. Edit any field — others recompute live.
