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C₃₄H₃₅NO₁₁CAS 677017-23-1633.65 g/mol

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Acetal Alcohol Ether Ketone Phenol Primary amine

Properties

Molecular formula: C₃₄H₃₅NO₁₁
Molar mass: 633.65 g/mol
Exact mass: 633.2210 Da
logP: 2.23Crippen estimate
Polar surface area: 195.1 Å²
H-bond donors / acceptors: 5 / 12
Rotatable bonds: 8
Stereocentres: S, S, S, R, S, 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

677017-23-1

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6

InChIKey

FIGNGSHKNAHTSH-JJMFXPFOSA-N

InChI

InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.62 (m, J = 7.7 Hz, 1H), 7.52 (m, J = 7.7, 1.6 Hz, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.23 (dd, J = 7.7, 1.6 Hz, 1H), 5.68 (t, J = 7.0 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 4.82 (t, J = 7.0 Hz, 1H), 4.56 (s, 2H), 4.54 (s, 2H), 3.96 (m, J = 7.0 Hz, 1H), 3.87 (m, J = 7.0 Hz, 1H), 3.80 (s, 3H), 3.38 (q, J = 7.0 Hz, 1H), 3.33 (s, 2H), 2.69 (d, J = 7.0 Hz, 2H), 2.15 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.20 (br s, 2H), 1.19 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 208.7, 196.7, 196.7, 161.1, 148.7, 147.6, 140.8, 140.3, 134.6, 132.8, 132.2, 128.5, 127.5, 126.9, 126.9, 125.2, 124.9, 122.0, 117.4, 115.7, 95.6, 82.7, 76.9, 74.7, 70.5, 70.5, 56.0, 49.6, 39.6, 38.4, 37.3, 14.9.

[M + H]+

[M + H]+ Calcd for C34H36NO11 634.2283

[M + Na]+

[M + Na]+ Calcd for C34H35NNaO11 656.2102

[M − H]−

[M − H]− Calcd for C34H34NO11 632.2137

Elemental analysis

Anal. Calcd for C34H35NO11: C, 64.45; H, 5.57; N, 2.21.