Hosenkoside A

C₄₈H₈₂O₂₀CAS 156791-82-1979.16 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₄₈H₈₂O₂₀
Molar mass: 979.16 g/mol
Exact mass: 978.5399 Da
logP: -1.98Crippen estimate
Polar surface area: 327.6 Å²
H-bond donors / acceptors: 13 / 20
Rotatable bonds: 12
Stereocentres: S, 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.

Search the SDS library

Identifiers

CAS number

156791-82-1

SMILES

C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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]([C@H](O8)CO)O)O)O)C)C)C)CO1

InChIKey

JUKFJOYCFLIWIA-MDQYKXRHSA-N

InChI

InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,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+,48+/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), 6.01 (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 (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), 3.90 (d, J = 7.0 Hz, 1H), 3.63 (q, J = 7.0 Hz, 1H), 3.63 (s, 2H), 3.62 (d, J = 7.0 Hz, 2H), 3.48 (t, J = 7.0 Hz, 1H), 3.45 (s, 2H), 2.24 (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), 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, 120.7, 90.9, 90.2, 88.1, 85.9, 85.7, 85.7, 85.7, 79.1, 78.7, 78.6, 78.6, 78.1, 78.1, 77.6, 77.6, 74.6, 71.8, 70.9, 69.9, 67.4, 65.9, 64.0, 62.6, 62.5, 62.5, 62.5, 59.9, 56.9, 53.9, 37.9, 37.9, 37.0, 36.9, 35.4, 34.1, 30.6, 28.9, 28.4, 27.9, 27.9, 21.2, 18.4, 18.1, 13.5, 10.2.

[M + H]+

[M + H]+ Calcd for C48H83O20 979.5472

[M + Na]+

[M + Na]+ Calcd for C48H82NaO20 1001.5292

[M − H]−

[M − H]− Calcd for C48H81O20 977.5327

Elemental analysis

Anal. Calcd for C48H82O20: C, 58.88; H, 8.44.