Back to Search
Molecule
28-Β-D-Glucopyranosyl 29-Methyl (2Β,3Β,4Α,20Β)-3-[(4-O-Β-D-Glucopyranosyl-Β-D-Xylopyranosyl)Oxy]-2,23-Dihydroxyolean-12-Ene-28,29-Dioate
CAS: 66656-92-6 · C48H76O21
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66656-92-6
- Molecular Formula
- C48H76O21
- Molecular Mass
- 989.12 g/mol
Identifiers
CAS Registry Number
66656-92-6
SMILES
COC(=O)[C@@]1(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)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
UQCUBQIHIKJPHI-PMUXBYKWSA-N
InChI
InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1
Names and Synonyms
- 28-Β-D-Glucopyranosyl 29-Methyl (2Β,3Β,4Α,20Β)-3-[(4-O-Β-D-Glucopyranosyl-Β-D-Xylopyranosyl)Oxy]-2,23-Dihydroxyolean-12-Ene-28,29-Dioate Synonym
- Olean-12-ene-28,29-dioic acid, 3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 28-β-D-glucopyranosyl 29-methyl ester, (2β,3β,4α,20β)- Synonym
- 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate Synonym
- Phytolaccasaponin B Synonym
- Esculentoside H Synonym
- 3-O-(O-β-D-glucopyranosyl-(1→4)-β-D-xylopyranosyl)-28-β-D-glucopyranosylphytolaccagenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 989.12 g/mol | CAS Common Chemistry |
| 989.1150000000004 g/mol | RDKit | |
| 989.115 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UQCUBQIHIKJPHI-PMUXBYKWSA-N | CAS Common Chemistry |
| Name | 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate | CAS Common Chemistry |
| Heavy Atom Count | 69 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 341.51000000000005 Ų | RDKit |
| 341.51 Ų | RDKit | |
| LogP | -2.124099999999987 | RDKit |
| -2.1241 | RDKit | |
| Molar Refractivity | 233.30859999999922 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 988.4879094520002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
External Resources
Convert
Quick conversion
MW = 989.12 g/mol. Edit any field — others recompute live.
