Hosenkoside M

C₅₃H₉₀O₂₄CAS 161016-51-91111.28 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₅₃H₉₀O₂₄
Molar mass: 1111.28 g/mol
Exact mass: 1110.5822 Da
logP: -3.52Crippen estimate
Polar surface area: 386.5 Å²
H-bond donors / acceptors: 15 / 24
Rotatable bonds: 14
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, 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

161016-51-9

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](CO9)O)O)O)C)C)C)CO2

InChIKey

NACOJBQGIGOFFX-FOFPIWDISA-N

InChI

InChI=1S/C53H90O24/c1-23(19-69-45-41(66)37(62)34(59)27(16-54)73-45)26-8-13-53(22-71-26)15-14-51(4)24(44(53)68)6-7-31-49(2)11-10-32(76-48-43(39(64)36(61)29(18-56)75-48)77-46-40(65)33(58)25(57)20-70-46)50(3,30(49)9-12-52(31,51)5)21-72-47-42(67)38(63)35(60)28(17-55)74-47/h23-48,54-68H,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+/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 (q, 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), 3.99 (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), 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, 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, 78.6, 78.1, 78.1, 78.1, 77.6, 77.6, 74.6, 73.1, 71.8, 71.7, 71.2, 70.9, 69.9, 67.4, 65.9, 62.6, 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 C53H91O24 1111.5895

[M + Na]+

[M + Na]+ Calcd for C53H90NaO24 1133.5714

[M − H]−

[M − H]− Calcd for C53H89O24 1109.5749

Elemental analysis

Anal. Calcd for C53H90O24: C, 57.28; H, 8.16.