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Genipin Gentiobioside
CAS: 29307-60-6 | C23H34O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29307-60-6
Molecular Formula:
C23H34O15
Molecular Mass:
550.51 g/mol
Names and Synonyms:
Genipin Gentiobioside
Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-
Cyclopenta[c]pyran-4-carboxylic acid, 1α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4aα,5,7aα-tetrahydro-7-(hydroxymethyl)-, methyl ester
Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,7aα)]-
Glucopyranoside, genipin-1 6-O-β-D-glucopyranosyl-, β-D-
Genipin gentiobioside
Genipin 1-β-gentiobioside
Genipin 1-O-gentiobioside
Genipin 1-β-D-gentiobioside
Genipin 1-O-β-D-gentiobioside
Genipin 1-gentiobioside
Genipin 1-O-β-D-isomalltoside
Identifiers:
SMILES:
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChI:
InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/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 | 550.51 g/mol | CAS Common Chemistry |
| 550.5100000000001 g/mol | RDKit | |
| 550.1897703879999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C4C(=CCC14)CO | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYZYXYLPBWLLGI-AUOPOVQUSA-N | CAS Common Chemistry |
| Name | Genipin gentiobioside | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 234.28999999999996 Ų | RDKit |
| LogP | -4.40489999999999 | RDKit |
| Molar Refractivity | 119.22340000000005 | RDKit |
