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C₃₁H₄₂O₁₇CAS 39011-92-2686.66 g/mol

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Acetal Alcohol Alkene Ester Ether Phenol

Properties

Molecular formula: C₃₁H₄₂O₁₇
Molar mass: 686.66 g/mol
Exact mass: 686.2422 Da
logP: -2.52Crippen estimate
Polar surface area: 260.6 Å²
H-bond donors / acceptors: 8 / 17
Rotatable bonds: 12
Stereocentres: S, R, S, S, R, R, S, R, S, S, Rin SMILES atom order
Double bonds: 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

39011-92-2

SMILES

C/C=C\1/[C@@H](OC=C(C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChIKey

STKUCSFEBXPTAY-YTECAPLWSA-N

InChI

InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.36 (s, 1H), 7.10 (d, J = 7.7 Hz, 2H), 6.74 (d, J = 7.7 Hz, 2H), 6.42 (s, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 5.41 (q, J = 6.8 Hz, 1H), 5.30 (br s, 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, 2H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.39 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.80 (t, J = 7.0 Hz, 2H), 3.67 (s, 3H), 3.15 (t, J = 7.0 Hz, 1H), 2.96 (t, J = 7.0 Hz, 2H), 2.52 (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), 2.00 (br s, 1H), 1.71 (d, J = 6.8 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 166.6, 152.5, 146.9, 146.7, 136.7, 129.2, 123.7, 123.7, 117.2, 115.5, 112.6, 105.1, 85.7, 82.7, 79.6, 78.6, 78.1, 78.1, 77.6, 77.6, 72.3, 67.8, 62.5, 52.1, 40.7, 36.8, 28.4, 17.2.

[M + H]+

[M + H]+ Calcd for C31H43O17 687.2495

[M + Na]+

[M + Na]+ Calcd for C31H42NaO17 709.2314

[M − H]−

[M − H]− Calcd for C31H41O17 685.2349

Elemental analysis

Anal. Calcd for C31H42O17: C, 54.22; H, 6.17.