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Molecule
Hederacolchiside A1
CAS: 106577-39-3 · C47H76O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106577-39-3
- Molecular Formula
- C47H76O16
- Molecular Mass
- 897.11 g/mol
Identifiers
CAS Registry Number
106577-39-3
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
FYSAXYBPXKLMJO-IFECXJOTSA-N
InChI
InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
Names and Synonyms
- Hederacolchiside A1 Synonym
- Olean-12-en-28-oic acid, 3-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]-, (3β)- Synonym
- (3β)-3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid Synonym
- Hederacolchiside A1 Synonym
- Oleanolic acid-3-O-α-L-rhamnopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranoside Synonym
- Raddeanoside R13 Synonym
- Oleanolic acid 3-O-α-L-rhamnopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 897.11 g/mol | CAS Common Chemistry |
| 897.109000000001 g/mol | RDKit | |
| 897.109 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC8OC(C)C(O)C(O)C8O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYSAXYBPXKLMJO-IFECXJOTSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | Hederacolchiside A1 | CAS Common Chemistry |
| Heavy Atom Count | 63 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 254.51999999999995 Ų | RDKit |
| 254.52 Ų | RDKit | |
| LogP | 2.3729000000000045 | RDKit |
| 2.3729 | RDKit | |
| Molar Refractivity | 223.16319999999925 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9362 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 896.5133363520002 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 |
|---|
200 ppm
180
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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 = 897.11 g/mol. Edit any field — others recompute live.
