Leucoside

C₂₆H₂₈O₁₅CAS 27661-51-4580.50 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₆H₂₈O₁₅
Molar mass: 580.50 g/mol
Exact mass: 580.1428 Da
logP: -1.78Crippen estimate
Polar surface area: 249.2 Å²
H-bond donors / acceptors: 9 / 15
Rotatable bonds: 6
Stereocentres: R, S, R, S, R, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

27661-51-4

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O

InChIKey

RXAXTTGJEMODPY-CJNLAGEVSA-N

InChI

InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (d, J = 7.7 Hz, 2H), 6.93 (d, J = 7.0 Hz, 1H), 6.77 (d, J = 7.7 Hz, 2H), 6.20 (d, J = 1.6 Hz, 1H), 6.15 (d, J = 1.6 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.49 (t, J = 7.0 Hz, 1H), 4.41 (q, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 3.99 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 161.6, 160.1, 156.8, 154.6, 130.1, 127.5, 124.7, 124.1, 120.7, 115.6, 109.7, 107.3, 98.8, 97.6, 88.1, 85.7, 79.1, 78.6, 78.1, 74.6, 73.1, 71.7, 62.5.

[M + H]+

[M + H]+ Calcd for C26H29O15 581.1501

[M + Na]+

[M + Na]+ Calcd for C26H28NaO15 603.1320

[M − H]−

[M − H]− Calcd for C26H27O15 579.1355

Elemental analysis

Anal. Calcd for C26H28O15: C, 53.80; H, 4.86.