Back to Search
Rebaudioside N
CAS: 1220616-46-5 | C56H90O32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1220616-46-5
Molecular Formula:
C56H90O32
Molecular Mass:
1275.30 g/mol
Names and Synonyms:
Rebaudioside N
Kaur-16-en-18-oic acid, 13-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl)oxy]-, O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranosyl ester, (4α)-
Rebaudioside N
Identifiers:
SMILES:
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChI:
InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/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 | 1275.30 g/mol | CAS Common Chemistry |
| 1275.304000000001 g/mol | RDKit | |
| 1274.5415207199999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC3OC(C)C(O)C(O)C3O)C4(C)CCCC5(C)C4CCC67CC(=C)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC%10OC(CO)C(O)C(O)C%10O)(CCC65)C7 | CAS Common Chemistry |
| InChI | InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,53+,54+,55+,56-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AKEKAGBWNXIWSS-ZFXKUSSPSA-N | CAS Common Chemistry |
| Name | Rebaudioside N | CAS Common Chemistry |
| Heavy Atom Count | 88 | RDKit |
| Hydrogen Bond Acceptors | 32 | RDKit |
| Hydrogen Bond Donors | 19 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 512.2000000000002 Ų | RDKit |
| LogP | -8.437900000000042 | RDKit |
| Molar Refractivity | 282.88419999999945 | RDKit |
