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Rehmannioside D
CAS: 81720-08-3 | C27H42O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81720-08-3
Molecular Formula:
C27H42O20
Molecular Mass:
686.61 g/mol
Names and Synonyms:
Rehmannioside D
β-D-Glucopyranoside, (1S,4aS,5R,7aR)-1-(β-D-glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-
β-D-Glucopyranoside, 1-(β-D-glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-, [1S-(1α,4aα,5α,7aα)]-
(1S,4aS,5R,7aR)-1-(β-D-Glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside
Rehmannioside D
Identifiers:
SMILES:
OCC1=C[C@@H](O)[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChI:
InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/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 | 686.61 g/mol | CAS Common Chemistry |
| 686.6130000000004 g/mol | RDKit | |
| 686.226943744 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC(O)C2(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=COC(OC5OC(CO)C(O)C(O)C5O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JQEFRKPLHFKTFL-SNQOEBIKSA-N | CAS Common Chemistry |
| Name | Rehmannioside D | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 327.59999999999997 Ų | RDKit |
| LogP | -8.038199999999998 | RDKit |
| Molar Refractivity | 143.7473999999999 | RDKit |
