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Molecule
Asiaticoside B
CAS: 125265-68-1 · C48H78O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125265-68-1
- Molecular Formula
- C48H78O20
- Molecular Mass
- 975.13 g/mol
Identifiers
CAS Registry Number
125265-68-1
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChI Key
NNWMHSNRRWMMBI-PJISEHJASA-N
InChI
InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1
Names and Synonyms
- Asiaticoside B Common Name
- Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (2α,3β,4α,6β)- Synonym
- Asiaticoside B Synonym
- Terminoloside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 975.13 g/mol | CAS Common Chemistry |
| 975.1320000000006 g/mol | RDKit | |
| 975.132 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)CC5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8C(O)CC7(C)C6(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNWMHSNRRWMMBI-PJISEHJASA-N | CAS Common Chemistry |
| Name | Asiaticoside B | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 335.44 Ų | RDKit |
| LogP | -1.9178999999999893 | RDKit |
| -1.9179 | RDKit | |
| Molar Refractivity | 232.95139999999935 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 974.5086448960003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
|---|
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 = 975.13 g/mol. Edit any field — others recompute live.
