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Molecule
Gypenoside Xvii
CAS: 80321-69-3 · C48H82O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80321-69-3
- Molecular Formula
- C48H82O18
- Molecular Mass
- 947.17 g/mol
Identifiers
CAS Registry Number
80321-69-3
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[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
ZRBFCAALKKNCJG-SJYBZOGZSA-N
InChI
InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,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-,43-,45-,46+,47+,48-/m0/s1
Names and Synonyms
- Gypenoside Xvii Synonym
- β-D-Glucopyranoside, (3β,12β)-3-(β-D-glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 6-O-β-D-glucopyranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,12β)-3-(β-D-Glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 6-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Gynosaponin S Synonym
- Gypenoside XVII Synonym
- Ginsenoside Gyp17 Synonym
- GypXVII Synonym
- 3-O-Glucosylgypenoside LXXV Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 947.17 g/mol | CAS Common Chemistry |
| 947.1659999999999 g/mol | RDKit | |
| 947.166 g/mol | RDKit | |
| 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)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,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-,43-,45-,46+,47+,48-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRBFCAALKKNCJG-SJYBZOGZSA-N | CAS Common Chemistry |
| Name | Gypenoside XVII | CAS Common Chemistry |
| Heavy Atom Count | 66 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 298.14 Ų | RDKit |
| LogP | -0.02679999999999283 | RDKit |
| -0.0268 | RDKit | |
| Molar Refractivity | 233.5835999999992 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9583 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 946.5501157840001 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 = 947.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C48H82O18.
