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Molecule
Asperosaponin Vi
CAS: 39524-08-8 · C47H76O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39524-08-8
- Molecular Formula
- C47H76O18
- Molecular Mass
- 929.11 g/mol
Identifiers
CAS Registry Number
39524-08-8
SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[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]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
CCRXMHCQWYVXTE-HMRSNRLKSA-N
InChI
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1
Names and Synonyms
- Asperosaponin Vi Synonym
- Olean-12-en-28-oic acid, 3-(α-L-arabinopyranosyloxy)-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)- Synonym
- Akebia saponin D Synonym
- Tauroside St-G0-1 Synonym
- Hederagenin 3-O-α-L-arabinopyranosyl-28-β-D-glucopyranosyl(1→6)-β-D-glucopyranoside Synonym
- Asperosaponin VI Synonym
- 3-O-α-L-Arabinopyranosylhederagenin 28-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside Synonym
- Leiyemudanoside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 929.11 g/mol | CAS Common Chemistry |
| 929.1069999999997 g/mol | RDKit | |
| 929.107 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8O)C(C)(CO)C7CCC6(C)C5(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CCRXMHCQWYVXTE-HMRSNRLKSA-N | CAS Common Chemistry |
| Melting Point | 234-235 °C | CAS Common Chemistry |
| Name | Asperosaponin VI | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 294.97999999999996 Ų | RDKit |
| 294.98 Ų | RDKit | |
| LogP | -0.247999999999992 | RDKit |
| -0.248 | RDKit | |
| Molar Refractivity | 225.57679999999925 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9362 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 928.5031655920001 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 |
|---|
200 ppm
180
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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 = 929.11 g/mol. Edit any field — others recompute live.
