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Verbascoside
CAS: 61276-17-3 | C29H36O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61276-17-3
Molecular Formula:
C29H36O15
Molecular Mass:
624.59 g/mol
Names and Synonyms:
Verbascoside
Distinctive Phytostem Lilac
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-
Verbascoside
Kusaginin
Acteoside
TJC 160
NSC 603831
Russetinol
Stereospermin
(3,4-Dihydroxyphenyl)ethyl O-α-rhamnopyranosyl(1→3)-4-O-caffeoyl-β-D glucopyranoside
O′′′-Desarabinosyllavandulifolioside A
Distinctive Active Powder SL Special
trans-Verbascoside
trans-Acteoside
Identifiers:
SMILES:
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Key Properties
Melting Point
142-145 °C
CAS Common Chemistry
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 | 624.59 g/mol | CAS Common Chemistry |
| 624.5920000000004 g/mol | RDKit | |
| 624.205420452 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Verbascoside | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)CO)C=CC4=CC=C(O)C(O)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FBSKJMQYURKNSU-ZLSOWSIRSA-N | CAS Common Chemistry |
| Melting Point | 142-145 °C | CAS Common Chemistry |
| Name | Verbascoside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 245.28999999999996 Ų | RDKit |
| LogP | -1.0159000000000016 | RDKit |
| Molar Refractivity | 147.09519999999995 | RDKit |
