Qingyangshengenin A

C₄₉H₇₂O₁₇CAS 106644-33-1933.10 g/mol

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Acetal Alcohol Alkene Ester Ether Ketone Phenol

Properties

Molecular formula: C₄₉H₇₂O₁₇
Molar mass: 933.10 g/mol
Exact mass: 932.4770 Da
logP: 4.01Crippen estimate
Polar surface area: 227.6 Å²
H-bond donors / acceptors: 5 / 17
Rotatable bonds: 12
Stereocentres: R, R, R, S, R, R, S, S, R, R, R, S, S, R, R, R, S, S, R, Sin 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

106644-33-1

SMILES

C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O

InChIKey

RSTNGBYEJQYFEJ-BVRKUPONSA-N

InChI

InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.95 (d, J = 7.7 Hz, 2H), 6.90 (d, J = 7.7 Hz, 2H), 5.68 (t, J = 7.0 Hz, 1H), 5.68 (t, J = 7.0 Hz, 1H), 5.68 (t, J = 7.0 Hz, 1H), 5.44 (t, J = 6.8 Hz, 1H), 5.30 (br s, 1H), 5.10 (t, J = 7.0 Hz, 1H), 4.38 (t, J = 7.0 Hz, 1H), 3.99 (quint, J = 7.0 Hz, 1H), 3.96 (m, J = 7.0 Hz, 1H), 3.96 (m, J = 7.0 Hz, 1H), 3.96 (m, J = 7.0 Hz, 1H), 3.96 (m, J = 7.0 Hz, 1H), 3.94 (q, J = 7.0 Hz, 1H), 3.91 (m, J = 7.0 Hz, 1H), 3.91 (m, J = 7.0 Hz, 1H), 3.66 (quint, J = 7.0 Hz, 1H), 3.30 (s, 3H), 3.30 (s, 3H), 3.30 (s, 3H), 2.35 (d, J = 6.8 Hz, 2H), 2.32 (d, J = 7.0 Hz, 2H), 2.24 (t, J = 7.0 Hz, 2H), 2.24 (t, J = 7.0 Hz, 2H), 2.24 (t, J = 7.0 Hz, 2H), 2.17 (s, 3H), 2.07 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.97 (m, J = 7.0 Hz, 1H), 1.95 (m, J = 7.0 Hz, 2H), 1.87 (t, J = 7.0 Hz, 2H), 1.86 (q, J = 7.0 Hz, 2H), 1.61 (t, J = 7.0 Hz, 2H), 1.19 (d, J = 7.0 Hz, 3H), 1.19 (d, J = 7.0 Hz, 3H), 1.19 (d, J = 7.0 Hz, 3H), 0.96 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 207.7, 167.1, 159.7, 148.4, 130.9, 122.7, 116.2, 116.2, 116.2, 115.5, 114.9, 105.9, 98.0, 97.2, 90.6, 90.6, 80.6, 79.6, 78.9, 78.2, 76.6, 76.6, 75.2, 75.2, 73.9, 71.3, 62.4, 53.3, 51.7, 51.7, 51.7, 34.9, 34.8, 34.6, 34.6, 34.1, 32.2, 31.8, 29.3, 28.3, 27.9, 25.8, 23.1, 15.2, 15.2, 14.9, 1.4.

[M + H]+

[M + H]+ Calcd for C49H73O17 933.4842

[M + Na]+

[M + Na]+ Calcd for C49H72NaO17 955.4662

[M − H]−

[M − H]− Calcd for C49H71O17 931.4697

Elemental analysis

Anal. Calcd for C49H72O17: C, 63.07; H, 7.78.