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Molecule
Poliumoside
CAS: 94079-81-9 · C35H46O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94079-81-9
- Molecular Formula
- C35H46O19
- Molecular Mass
- 770.73 g/mol
Identifiers
CAS Registry Number
94079-81-9
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
YMWRMAOPKNYHMZ-LLVTZOIGSA-N
InChI
InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
Names and Synonyms
- Poliumoside Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- Poliumoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 770.73 g/mol | CAS Common Chemistry |
| 770.7340000000004 g/mol | RDKit | |
| 770.734 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YMWRMAOPKNYHMZ-LLVTZOIGSA-N | CAS Common Chemistry |
| Name | Poliumoside | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 304.21 Ų | RDKit |
| LogP | -2.164099999999997 | RDKit |
| -2.1641 | RDKit | |
| Molar Refractivity | 178.3167999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 770.263329252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 770.73 g/mol. Edit any field — others recompute live.
