Hosenkoside F

C₄₇H₈₀O₁₉CAS 160896-45-7949.14 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₄₇H₈₀O₁₉
Molar mass: 949.14 g/mol
Exact mass: 948.5294 Da
logP: -1.34Crippen estimate
Polar surface area: 307.4 Å²
H-bond donors / acceptors: 12 / 19
Rotatable bonds: 11
Stereocentres: R, R, R, S, S, R, R, S, R, S, R, R, R, R, R, S, R, R, R, S, S, R, S, R, 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

160896-45-7

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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)CO2

InChIKey

XSQFDXNJFMCRGJ-AEXYCVCISA-N

InChI

InChI=1S/C47H80O19/c1-22(18-60-40-37(58)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(35(56)33(54)27(17-49)64-42)66-41-36(57)31(52)24(51)19-61-41/h22-42,48-59H,6-21H2,1-5H3/t22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-/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), 6.01 (d, 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), 4.69 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (q, 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), 3.99 (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), 3.62 (s, 2H), 3.48 (t, J = 7.0 Hz, 1H), 3.45 (d, J = 7.0 Hz, 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), 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 124.7, 123.7, 120.7, 90.4, 90.2, 88.1, 85.9, 85.7, 85.7, 79.1, 78.7, 78.6, 78.6, 78.1, 78.1, 77.6, 74.6, 73.1, 71.7, 71.2, 70.9, 69.9, 67.4, 65.9, 64.6, 62.6, 62.5, 62.5, 59.9, 56.9, 56.9, 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, 13.2, 10.5.

[M + H]+

[M + H]+ Calcd for C47H81O19 949.5367

[M + Na]+

[M + Na]+ Calcd for C47H80NaO19 971.5186

[M − H]−

[M − H]− Calcd for C47H79O19 947.5221

Elemental analysis

Anal. Calcd for C47H80O19: C, 59.48; H, 8.50.