Darutoside

C₂₆H₄₄O₈CAS 59219-65-7484.63 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₂₆H₄₄O₈
Molar mass: 484.63 g/mol
Exact mass: 484.3036 Da
logP: 1.10Crippen estimate
Polar surface area: 139.8 Å²
H-bond donors / acceptors: 6 / 8
Rotatable bonds: 5
Stereocentres: S, R, S, S, R, R, R, S, S, R, Rin 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

59219-65-7

SMILES

C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O

InChIKey

QWWPCQGHWWNGET-LCVVDEIYSA-N

InChI

InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,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 6.04 (d, J = 7.0 Hz, 1H), 5.44 (s, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.48 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 3.98 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.48 (t, J = 7.0 Hz, 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), 2.00 (br s, 1H), 1.99 (t, J = 7.0 Hz, 1H), 1.99 (t, J = 7.0 Hz, 2H), 1.76 (q, J = 7.0 Hz, 2H), 1.61 (m, J = 7.0 Hz, 2H), 1.61 (m, J = 7.0 Hz, 2H), 1.61 (m, J = 7.0 Hz, 2H), 1.53 (m, J = 7.0 Hz, 1H), 1.43 (t, J = 7.0 Hz, 2H), 0.96 (s, 3H), 0.86 (s, 6H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.1, 126.5, 123.7, 92.9, 85.7, 79.8, 78.6, 78.1, 77.6, 68.9, 66.0, 62.5, 62.3, 54.9, 52.3, 48.9, 38.7, 34.4, 27.9, 25.9, 24.9, 23.3, 21.0, 19.4, 18.5.

[M + H]+

[M + H]+ Calcd for C26H45O8 485.3109

[M + Na]+

[M + Na]+ Calcd for C26H44NaO8 507.2928

[M − H]−

[M − H]− Calcd for C26H43O8 483.2963

Elemental analysis

Anal. Calcd for C26H44O8: C, 64.44; H, 9.15.