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Molecule
Asiaticoside
CAS: 16830-15-2 · C48H78O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16830-15-2
- Molecular Formula
- C48H78O19
- Molecular Mass
- 959.13 g/mol
Identifiers
CAS Registry Number
16830-15-2
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[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)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChI Key
WYQVAPGDARQUBT-FGWHUCSPSA-N
InChI
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
Names and Synonyms
- Asiaticoside Common Name
- Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (2α,3β,4α)- Synonym
- Madecassol Synonym
- Asiaticoside Synonym
- Ba 2742 Synonym
- Asiaticosid Synonym
- Centelase dermatologico Synonym
- NSC 166062 Synonym
- NSC 36002 Synonym
- HerbEx Centella Extract Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 959.13 g/mol | CAS Common Chemistry |
| 959.1329999999998 g/mol | RDKit | |
| 959.133 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYQVAPGDARQUBT-FGWHUCSPSA-N | CAS Common Chemistry |
| Melting Point | 230-233 °C | CAS Common Chemistry |
| Name | Asiaticoside | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 315.21 Ų | RDKit |
| LogP | -1.0327999999999902 | RDKit |
| -1.0328 | RDKit | |
| Molar Refractivity | 231.49159999999927 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 958.5137302759999 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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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.
External Resources
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MW = 959.13 g/mol. Edit any field — others recompute live.
