Hosenkoside K

C₅₄H₉₂O₂₅CAS 160896-49-11141.31 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₅₄H₉₂O₂₅
Molar mass: 1141.31 g/mol
Exact mass: 1140.5928 Da
logP: -4.16Crippen estimate
Polar surface area: 406.8 Å²
H-bond donors / acceptors: 16 / 25
Rotatable bonds: 15
Stereocentres: S, R, R, S, S, R, S, S, R, S, R, R, R, R, R, S, R, R, R, S, S, R, R, R, S, S, R, S, 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.

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Identifiers

CAS number

160896-49-1

SMILES

C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CC[C@@]3(CC[C@@]4([C@@H]([C@H]3O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO2

InChIKey

JWINIHBXRZXFKL-SGBJXWCQSA-N

InChI

InChI=1S/C54H92O25/c1-23(20-71-46-41(67)37(63)33(59)26(16-55)74-46)25-8-13-54(22-72-25)15-14-52(4)24(45(54)70)6-7-31-50(2)11-10-32(51(3,30(50)9-12-53(31,52)5)21-73-47-42(68)38(64)34(60)27(17-56)75-47)78-49-44(40(66)36(62)29(19-58)77-49)79-48-43(69)39(65)35(61)28(18-57)76-48/h23-49,55-70H,6-22H2,1-5H3/t23-,24+,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-,50-,51-,52+,53+,54+/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), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.01 (d, 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), 4.69 (t, 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), 4.35 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.32 (t, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.90 (d, J = 7.0 Hz, 1H), 3.63 (q, J = 7.0 Hz, 1H), 3.63 (s, 2H), 3.48 (t, J = 7.0 Hz, 1H), 3.45 (d, J = 7.0 Hz, 2H), 3.45 (s, 2H), 2.21 (sept, 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), 1.79 (q, J = 7.0 Hz, 1H), 1.76 (q, J = 7.0 Hz, 2H), 1.58 (m, J = 7.0 Hz, 2H), 1.53 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (t, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (s, 3H), 0.86 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 123.7, 123.7, 123.7, 120.7, 90.9, 90.2, 88.1, 85.9, 85.7, 85.7, 85.7, 85.7, 79.1, 78.7, 78.6, 78.6, 78.6, 78.1, 78.1, 78.1, 77.6, 77.6, 77.6, 74.6, 71.8, 71.2, 70.9, 69.9, 67.4, 65.9, 62.6, 62.5, 62.5, 62.5, 62.5, 59.9, 56.9, 53.9, 37.9, 37.9, 36.9, 35.4, 34.8, 34.1, 30.6, 28.9, 28.4, 27.9, 27.9, 21.2, 18.4, 18.1, 13.5, 10.5.

[M + H]+

[M + H]+ Calcd for C54H93O25 1141.6000

[M + Na]+

[M + Na]+ Calcd for C54H92NaO25 1163.5820

[M − H]−

[M − H]− Calcd for C54H91O25 1139.5855

Elemental analysis

Anal. Calcd for C54H92O25: C, 56.83; H, 8.13.