Liriope muscari baily saponins C

C₄₄H₇₀O₁₆CAS 87480-46-4855.03 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₄₄H₇₀O₁₆
Molar mass: 855.03 g/mol
Exact mass: 854.4664 Da
logP: 0.85Crippen estimate
Polar surface area: 235.7 Å²
H-bond donors / acceptors: 8 / 16
Rotatable bonds: 7
Stereocentres: S, R, S, R, S, S, S, S, S, R, S, R, R, S, R, R, S, R, S, R, S, R, R, R, Sin 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

87480-46-4

SMILES

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1

InChIKey

DQYACEDUQHWXQZ-YZBXVEJJSA-N

InChI

InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(52)34(50)31(47)21(3)55-40)37(33(49)29(16-45)57-41)58-39-35(51)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39-,40-,41+,42-,43-,44+/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), 5.44 (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), 4.41 (q, J = 7.0 Hz, 1H), 4.41 (t, J = 7.0 Hz, 1H), 4.38 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.29 (m, J = 7.0 Hz, 1H), 4.27 (m, J = 7.0 Hz, 1H), 3.99 (d, J = 7.0 Hz, 2H), 3.99 (quint, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.76 (q, J = 7.0 Hz, 1H), 3.66 (quint, J = 7.0 Hz, 1H), 3.63 (d, J = 7.0 Hz, 2H), 2.32 (d, J = 7.0 Hz, 2H), 2.18 (quint, 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), 1.99 (t, J = 6.9 Hz, 2H), 1.91 (t, J = 7.0 Hz, 2H), 1.86 (q, J = 7.0 Hz, 2H), 1.85 (t, J = 7.0 Hz, 1H), 1.84 (t, J = 7.0 Hz, 2H), 1.61 (t, J = 7.0 Hz, 2H), 1.58 (m, J = 7.0 Hz, 1H), 1.53 (m, J = 7.0 Hz, 2H), 1.53 (m, J = 7.0 Hz, 1H), 1.53 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.19 (d, J = 7.0 Hz, 3H), 0.96 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.4, 138.1, 124.7, 123.7, 121.2, 114.9, 86.2, 85.1, 84.6, 83.0, 81.1, 78.6, 78.1, 78.1, 77.7, 77.6, 76.1, 73.9, 73.2, 73.1, 71.7, 67.6, 62.5, 60.7, 59.8, 58.3, 55.8, 48.7, 47.6, 38.9, 36.6, 34.9, 33.8, 32.6, 29.7, 29.3, 28.6, 28.3, 27.9, 22.8, 20.6, 16.4, 14.9, 6.7.

[M + H]+

[M + H]+ Calcd for C44H71O16 855.4737

[M + Na]+

[M + Na]+ Calcd for C44H70NaO16 877.4556

[M − H]−

[M − H]− Calcd for C44H69O16 853.4591

Elemental analysis

Anal. Calcd for C44H70O16: C, 61.81; H, 8.25.