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Molecule
Notoginsenoside Fe
CAS: 88105-29-7 · C47H80O17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88105-29-7
- Molecular Formula
- C47H80O17
- Molecular Mass
- 917.14 g/mol
Identifiers
CAS Registry Number
88105-29-7
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChI Key
MYBAONSAUGZRAX-UBQYYSLZSA-N
InChI
InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,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 Fe Common Name
- β-D-Glucopyranoside, (3β,12β)-3-(β-D-glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 6-O-α-L-arabinofuranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,12β)-3-(β-D-Glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 6-O-α-L-arabinofuranosyl-β-D-glucopyranoside Synonym
- Notoginsenoside Fe Synonym
- Ginsenoside Mb Synonym
- Ginsenoside C-Mc1 Synonym
- Ginsenoside compound Mc1 Synonym
- 3-O-Glucosylginsenoside C-Mc Synonym
- Ginsenoside Fe Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 917.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,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=MYBAONSAUGZRAX-UBQYYSLZSA-N | CAS Common Chemistry |
| Name | Notoginsenoside Fe | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 277.90999999999997 Ų | RDKit |
| 277.91 Ų | RDKit | |
| LogP | 0.6123000000000061 | RDKit |
| 0.6123 | RDKit | |
| Molar Refractivity | 227.5767999999992 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9574 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 916.5395511 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 |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 917.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C47H80O17.
