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Mogroside Iii-E
CAS: 88901-37-5 | C48H82O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88901-37-5
Molecular Formula:
C48H82O19
Molecular Mass:
963.17 g/mol
Names and Synonyms:
Mogroside Iii-E
β-D-Glucopyranoside, (3β,9β,10α,11α,24R)-3-(β-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl 2-O-β-D-glucopyranosyl-
(3β,9β,10α,11α,24R)-3-(β-D-Glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
Mogroside III-E
Identifiers:
SMILES:
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChI:
InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46+,47-,48+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 963.17 g/mol | CAS Common Chemistry |
| 963.1650000000001 g/mol | RDKit | |
| 962.5450304040002 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(O)C7O)C6(C)C)C5(C)C(O)CC34C)C(O)(C)C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46+,47-,48+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QATISCJMIITVAB-CNEPTXDISA-N | CAS Common Chemistry |
| Name | Mogroside III-E | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 318.37 Ų | RDKit |
| LogP | -1.055999999999984 | RDKit |
| Molar Refractivity | 234.9733999999993 | RDKit |
