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Molecule
Tubuloside A
CAS: 112516-05-9 · C37H48O21
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112516-05-9
- Molecular Formula
- C37H48O21
- Molecular Mass
- 828.77 g/mol
Identifiers
CAS Registry Number
112516-05-9
SMILES
CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O
InChI Key
KZLDMAIXPXOZCX-UHFFFAOYSA-N
InChI
InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3
Names and Synonyms
- Tubuloside A Common Name
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 2-acetate 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 2-acetate 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Synonym
- Tubuloside A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 828.77 g/mol | CAS Common Chemistry |
| 828.7700000000006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC(=O)C)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/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZLDMAIXPXOZCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tubuloside A | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 330.51000000000005 Ų | RDKit |
| 330.51 Ų | RDKit | |
| LogP | -2.620899999999993 | RDKit |
| -2.6209 | RDKit | |
| Molar Refractivity | 189.27579999999963 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5676 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 828.268808556 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 |
|---|
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 = 828.77 g/mol. Edit any field — others recompute live.
