Ganoderic acid

C₃₀H₄₄O₇CAS 81907-62-2516.68 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ketone

Properties

Molecular formula: C₃₀H₄₄O₇
Molar mass: 516.68 g/mol
Exact mass: 516.3087 Da
Melting point: 118–123 °C
logP: 4.13Crippen estimate
Polar surface area: 129.0 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 6
Stereocentres: R, R, R, S, R, R, 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

81907-62-2

SMILES

C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O

InChIKey

DYOKDAQBNHPJFD-JNTBEZBXSA-N

InChI

InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 4.46 (t, J = 7.0 Hz, 1H), 4.08 (t, J = 7.0 Hz, 1H), 2.78 (m, J = 7.0 Hz, 1H), 2.74 (m, J = 7.0 Hz, 2H), 2.51 (s, 2H), 2.44 (d, J = 7.0 Hz, 2H), 2.33 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.97 (t, J = 7.0 Hz, 2H), 1.96 (t, J = 7.0 Hz, 2H), 1.87 (t, J = 7.0 Hz, 2H), 1.81 (t, J = 7.0 Hz, 1H), 1.75 (sept, J = 7.0 Hz, 1H), 1.51 (q, J = 7.0 Hz, 1H), 1.16 (d, J = 7.0 Hz, 3H), 1.06 (s, 6H), 0.96 (s, 3H), 0.96 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 215.9, 211.5, 201.6, 183.0, 146.5, 133.0, 76.8, 69.3, 68.8, 59.8, 59.1, 57.4, 55.3, 50.3, 49.0, 49.0, 45.7, 39.1, 38.8, 36.6, 33.1, 32.9, 22.5, 22.4, 19.3, 18.0, 17.8, 14.4, 13.2.

[M + H]+

[M + H]+ Calcd for C30H45O7 517.3160

[M + Na]+

[M + Na]+ Calcd for C30H44NaO7 539.2979

[M − H]−

[M − H]− Calcd for C30H43O7 515.3014

Elemental analysis

Anal. Calcd for C30H44O7: C, 69.74; H, 8.58.