Hosenkoside G

C₄₇H₈₀O₁₉CAS 160896-46-8949.14 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₄₇H₈₀O₁₉
Molar mass: 949.14 g/mol
Exact mass: 948.5294 Da
logP: -1.44Crippen estimate
Polar surface area: 318.4 Å²
H-bond donors / acceptors: 13 / 19
Rotatable bonds: 14
Stereocentres: R, R, S, R, R, R, R, R, S, R, R, R, S, S, R, R, R, S, S, R, S, R, S, Rin SMILES atom order
Double bonds: ZE/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

160896-46-8

SMILES

C/C(=C/CC[C@@]1(CC[C@@]2([C@@H]([C@H]1O)CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C)CO)/CO

InChIKey

AJUACYVEKRAXEB-QXJSNOIISA-N

InChI

InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(35(57)33(55)27(19-50)64-42)66-40-36(58)31(53)25(52)20-61-40)44(3,28(43)10-14-46(29,45)5)22-62-41-37(59)34(56)32(54)26(18-49)63-41/h7,24-42,48-60H,6,8-22H2,1-5H3/b23-7-/t24-,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), 5.46 (t, J = 6.8 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), 4.24 (s, 2H), 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), 3.62 (s, 2H), 3.48 (t, J = 7.0 Hz, 1H), 3.45 (s, 2H), 2.04 (q, J = 6.9 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), 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), 1.71 (s, 3H), 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), 1.37 (t, J = 7.0 Hz, 2H), 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 134.7, 126.1, 124.7, 123.7, 120.7, 90.9, 88.1, 85.7, 85.7, 85.4, 79.1, 78.6, 78.6, 78.1, 78.1, 77.6, 74.6, 73.1, 71.8, 71.7, 70.9, 69.9, 67.4, 65.9, 64.1, 63.3, 62.5, 62.5, 61.9, 59.9, 56.9, 53.9, 37.9, 37.9, 36.9, 34.9, 29.4, 28.9, 28.4, 27.9, 27.9, 27.0, 21.2, 18.4, 18.1, 17.2, 13.5.

[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.