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C₅₄H₉₂O₂₄CAS 88901-41-11125.31 g/mol

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Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₅₄H₉₂O₂₄
Molar mass: 1125.31 g/mol
Exact mass: 1124.5979 Da
logP: -3.23Crippen estimate
Polar surface area: 397.5 Å²
H-bond donors / acceptors: 16 / 24
Rotatable bonds: 17
Stereocentres: R, R, S, R, S, S, R, R, R, S, S, R, R, S, R, R, R, S, R, S, R, R, S, S, R, R, R, S, S, Rin SMILES atom order

Hazards

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

Search the SDS library

Identifiers

CAS number

88901-41-1

SMILES

C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C

InChIKey

OKGRRPCHOJYNKX-APMSXLJSSA-N

InChI

InChI=1S/C54H92O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/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), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 5.44 (t, J = 6.8 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 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), 4.72 (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), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.32 (m, J = 7.0 Hz, 1H), 4.32 (m, J = 7.0 Hz, 1H), 3.96 (t, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.90 (t, J = 7.0 Hz, 1H), 3.78 (d, J = 7.0 Hz, 2H), 3.78 (d, J = 7.0 Hz, 2H), 3.66 (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), 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), 1.99 (t, J = 6.9 Hz, 2H), 1.99 (t, J = 7.0 Hz, 1H), 1.86 (q, J = 7.0 Hz, 2H), 1.79 (d, J = 7.0 Hz, 2H), 1.61 (q, J = 7.0 Hz, 2H), 1.60 (q, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.53 (t, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 2H), 1.27 (q, J = 7.0 Hz, 2H), 1.22 (s, 6H), 0.96 (s, 6H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 153.9, 123.7, 123.7, 123.7, 123.7, 112.7, 89.9, 89.8, 85.7, 85.7, 82.7, 82.7, 79.7, 79.1, 79.1, 78.6, 78.6, 78.1, 78.1, 78.1, 78.1, 77.6, 77.6, 77.6, 77.6, 71.1, 69.7, 69.7, 67.8, 65.8, 65.7, 63.2, 62.5, 62.5, 60.8, 55.8, 44.9, 41.3, 36.8, 30.3, 29.0, 27.8, 27.3, 26.9, 25.9, 24.5, 24.2, 21.0, 18.5, 18.2, 18.1, 14.9.

[M + H]+

[M + H]+ Calcd for C54H93O24 1125.6051

[M + Na]+

[M + Na]+ Calcd for C54H92NaO24 1147.5871

[M − H]−

[M − H]− Calcd for C54H91O24 1123.5906

Elemental analysis

Anal. Calcd for C54H92O24: C, 57.64; H, 8.24.