Back to Search
Molecule
Notoginsenoside R2
CAS: 80418-25-3 · C41H70O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80418-25-3
- Molecular Formula
- C41H70O13
- Molecular Mass
- 771.00 g/mol
Identifiers
CAS Registry Number
80418-25-3
SMILES
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C
InChI Key
FNIRVWPHRMMRQI-PGOMJGFXSA-N
InChI
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1
Names and Synonyms
- Notoginsenoside R2 Synonym
- β-D-Glucopyranoside, (3β,6α,12β)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl- Synonym
- (3β,6α,12β)-3,12,20-Trihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside Synonym
- Notoginsenoside R2 Synonym
- Ginsenoside Ng-R2 Synonym
- 20(S)-Notoginsenoside R2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 771.00 g/mol | CAS Common Chemistry |
| 770.9980000000005 g/mol | RDKit | |
| 770.998 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OCC(O)C(O)C6O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNIRVWPHRMMRQI-PGOMJGFXSA-N | CAS Common Chemistry |
| Name | Notoginsenoside R2 | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 218.98999999999995 Ų | RDKit |
| 218.99 Ų | RDKit | |
| LogP | 1.7589000000000021 | RDKit |
| 1.7589 | RDKit | |
| Molar Refractivity | 196.33319999999944 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9512 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 770.4816423 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 = 771.00 g/mol. Edit any field — others recompute live.
