Pseudoginsenoside rt5

C₃₆H₆₂O₁₀CAS 98474-78-3654.88 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether

Properties

Molecular formula: C₃₆H₆₂O₁₀
Molar mass: 654.88 g/mol
Exact mass: 654.4343 Da
logP: 2.51Crippen estimate
Polar surface area: 169.3 Å²
H-bond donors / acceptors: 7 / 10
Rotatable bonds: 5
Stereocentres: S, R, S, R, R, R, R, R, S, R, R, S, R, R, S, 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

98474-78-3

SMILES

C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C

InChIKey

PSOUXXNNRFNUAY-JLXGCTMESA-N

InChI

InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/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), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.12 (t, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.90 (q, J = 7.0 Hz, 1H), 3.90 (t, J = 7.0 Hz, 1H), 3.48 (q, 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), 1.87 (m, J = 7.0 Hz, 1H), 1.85 (m, J = 7.0 Hz, 2H), 1.85 (m, J = 7.0 Hz, 2H), 1.84 (m, J = 7.0 Hz, 1H), 1.79 (t, J = 7.0 Hz, 2H), 1.79 (q, J = 7.0 Hz, 2H), 1.76 (d, J = 7.0 Hz, 2H), 1.76 (d, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 2H), 1.43 (t, J = 7.0 Hz, 1H), 1.43 (t, J = 7.0 Hz, 2H), 1.22 (s, 6H), 1.19 (s, 3H), 0.86 (s, 6H), 0.86 (s, 3H), 0.86 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 123.7, 96.0, 95.0, 85.7, 82.9, 78.9, 78.6, 78.1, 77.6, 75.9, 71.7, 70.9, 67.4, 65.9, 65.3, 64.8, 62.5, 55.3, 54.9, 49.9, 42.9, 38.6, 37.4, 36.9, 36.8, 30.9, 27.1, 26.8, 24.2, 24.1, 21.5, 19.4, 18.7, 18.1.

[M + H]+

[M + H]+ Calcd for C36H63O10 655.4416

[M + Na]+

[M + Na]+ Calcd for C36H62NaO10 677.4235

[M − H]−

[M − H]− Calcd for C36H61O10 653.4270

Elemental analysis

Anal. Calcd for C36H62O10: C, 66.03; H, 9.54.