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C₄₂H₆₄O₁₄CAS 97230-46-1792.96 g/mol

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Acetal Alcohol Alkene Ether Ketone

Properties

Molecular formula: C₄₂H₆₄O₁₄
Molar mass: 792.96 g/mol
Exact mass: 792.4296 Da
logP: 1.68Crippen estimate
Polar surface area: 221.9 Å²
H-bond donors / acceptors: 7 / 14
Rotatable bonds: 7
Stereocentres: S, R, R, R, S, R, S, S, R, R, R, R, S, R, R, S, R, 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

97230-46-1

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O

InChIKey

YRQJYHITIWJZQN-UGBBSPHQSA-N

InChI

InChI=1S/C42H64O14/c1-18(2)23-14-26(45)42(9,56-23)35-22(44)15-39(6)25-12-10-20-21(41(25,8)27(46)16-40(35,39)7)11-13-28(38(20,4)5)54-37-34(32(50)30(48)24(17-43)53-37)55-36-33(51)31(49)29(47)19(3)52-36/h10,14,18-19,21-22,24-25,28-37,43-44,47-51H,11-13,15-17H2,1-9H3/t19-,21+,22+,24+,25-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37-,39-,40+,41-,42-/m0/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), 6.01 (d, J = 7.0 Hz, 1H), 5.44 (t, J = 6.8 Hz, 1H), 5.13 (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), 4.41 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.32 (t, J = 7.0 Hz, 1H), 3.99 (quint, J = 7.0 Hz, 1H), 3.98 (q, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.66 (t, J = 7.0 Hz, 1H), 2.57 (d, J = 7.0 Hz, 1H), 2.33 (s, 2H), 2.30 (sept, J = 7.0 Hz, 1H), 2.19 (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), 2.00 (br s, 1H), 1.99 (t, J = 6.9 Hz, 2H), 1.87 (d, J = 7.0 Hz, 2H), 1.86 (q, J = 7.0 Hz, 2H), 1.81 (t, J = 7.0 Hz, 1H), 1.61 (q, J = 7.0 Hz, 2H), 1.56 (s, 3H), 1.19 (d, J = 7.0 Hz, 3H), 1.06 (s, 3H), 0.96 (d, J = 7.0 Hz, 6H), 0.96 (s, 6H), 0.86 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 215.9, 207.9, 175.4, 153.9, 123.7, 120.7, 112.7, 104.6, 89.9, 88.8, 88.1, 85.7, 81.1, 79.1, 78.1, 77.7, 77.6, 74.6, 66.8, 66.8, 65.3, 63.9, 62.5, 60.9, 54.3, 52.0, 46.3, 44.8, 41.3, 35.4, 27.3, 26.9, 25.9, 22.0, 21.0, 18.2, 18.2, 17.9, 15.0, 14.9.

[M + H]+

[M + H]+ Calcd for C42H65O14 793.4369

[M + Na]+

[M + Na]+ Calcd for C42H64NaO14 815.4188

[M − H]−

[M − H]− Calcd for C42H63O14 791.4223

Elemental analysis

Anal. Calcd for C42H64O14: C, 63.62; H, 8.14.