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Molecule
Cistanoside A
CAS: 93236-42-1 · C36H48O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93236-42-1
- Molecular Formula
- C36H48O20
- Molecular Mass
- 800.76 g/mol
Identifiers
CAS Registry Number
93236-42-1
SMILES
COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O
InChI Key
LOGNFAUMIGACHZ-WEDRDYHSSA-N
InChI
InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
Names and Synonyms
- Cistanoside A Synonym
- β-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Synonym
- Cistanoside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 800.76 g/mol | CAS Common Chemistry |
| 800.7600000000006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(OC)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOGNFAUMIGACHZ-WEDRDYHSSA-N | CAS Common Chemistry |
| Name | Cistanoside A | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 313.44 Ų | RDKit |
| LogP | -2.8886999999999916 | RDKit |
| -2.8887 | RDKit | |
| Molar Refractivity | 184.61579999999964 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 800.273893936 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
160
140
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100
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40
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 = 800.76 g/mol. Edit any field — others recompute live.
