Hosenkoside C

C₄₈H₈₂O₂₀CAS 156764-83-9979.16 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₄₈H₈₂O₂₀
Molar mass: 979.16 g/mol
Exact mass: 978.5399 Da
logP: -2.08Crippen estimate
Polar surface area: 338.6 Å²
H-bond donors / acceptors: 14 / 20
Rotatable bonds: 15
Stereocentres: R, 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
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.

Search the SDS library

Identifiers

CAS number

156764-83-9

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]([C@H](O7)CO)O)O)O)C)C)C)CO)/CO

InChIKey

QGMUCGXWCKWHRJ-PFRMLUNBSA-N

InChI

InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,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-,48-/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 (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), 4.24 (s, 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), 3.62 (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), 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, 123.7, 123.7, 120.7, 90.9, 88.1, 85.7, 85.7, 85.7, 85.4, 79.1, 78.6, 78.6, 78.1, 78.1, 77.6, 77.6, 74.6, 71.8, 70.9, 69.9, 67.4, 65.9, 64.1, 63.3, 62.5, 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 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.