Lobetyolinin

C₂₆H₃₈O₁₃CAS 142451-48-7558.58 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Alkyne Ether

Properties

Molecular formula: C₂₆H₃₈O₁₃
Molar mass: 558.58 g/mol
Exact mass: 558.2312 Da
logP: -3.73Crippen estimate
Polar surface area: 219.0 Å²
H-bond donors / acceptors: 9 / 13
Rotatable bonds: 11
Double bonds: E, EE/Z, in SMILES 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

142451-48-7

SMILES

C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

InChIKey

GDLSOFWVVAOUJI-FWTOVJONSA-N

InChI

InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.08 (dq, J = 16.8, 6.8 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 5.69 (m, J = 16.8, 6.8 Hz, 1H), 5.67 (m, J = 16.8, 6.8 Hz, 1H), 5.50 (d, J = 16.8 Hz, 1H), 5.21 (d, J = 7.0 Hz, 1H), 4.76 (t, J = 6.9 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.32 (m, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.78 (d, J = 7.0 Hz, 2H), 3.62 (t, J = 7.0 Hz, 2H), 2.04 (q, J = 6.9 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), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.73 (quint, J = 7.0 Hz, 2H), 1.71 (d, J = 6.8 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.2, 132.1, 127.7, 123.7, 123.7, 109.9, 90.2, 86.7, 85.8, 85.7, 82.7, 79.6, 79.1, 78.7, 78.6, 78.1, 78.1, 77.6, 77.6, 69.7, 64.8, 63.1, 62.5, 32.9, 29.5, 17.2.

[M + H]+

[M + H]+ Calcd for C26H39O13 559.2385

[M + Na]+

[M + Na]+ Calcd for C26H38NaO13 581.2205

[M − H]−

[M − H]− Calcd for C26H37O13 557.2240

Elemental analysis

Anal. Calcd for C26H38O13: C, 55.91; H, 6.86.