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Molecule
Notoginsenoside R1
CAS: 80418-24-2 · C47H80O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80418-24-2
- Molecular Formula
- C47H80O18
- Molecular Mass
- 933.14 g/mol
Identifiers
CAS Registry Number
80418-24-2
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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
LLPWNQMSUYAGQI-OOSPGMBYSA-N
InChI
InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1
Names and Synonyms
- Notoginsenoside R1 Synonym
- β-D-Glucopyranoside, (3β,6α,12β)-20-(β-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside Synonym
- Notoginsenoside R1 Synonym
- Sanchinoside R1 Synonym
- Sanqi glucoside R1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 933.14 g/mol | CAS Common Chemistry |
| 933.1390000000006 g/mol | RDKit | |
| 933.139 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OCC(O)C(O)C7O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLPWNQMSUYAGQI-OOSPGMBYSA-N | CAS Common Chemistry |
| Name | Notoginsenoside R1 | CAS Common Chemistry |
| Heavy Atom Count | 65 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 298.14 Ų | RDKit |
| LogP | -0.4168999999999925 | RDKit |
| -0.4169 | RDKit | |
| Molar Refractivity | 228.96659999999923 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9574 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 932.5344657200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 933.14 g/mol. Edit any field — others recompute live.
