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C₂₈H₃₁N₃O₈SCAS 1434635-54-7569.63 g/mol

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Carboxylic acid Ether

Properties

Molecular formula: C₂₈H₃₁N₃O₈S
Molar mass: 569.63 g/mol
Exact mass: 569.1832 Da
logP: 3.95Crippen estimate
Polar surface area: 135.0 Å²
H-bond donors / acceptors: 1 / 9
Rotatable bonds: 9
Stereocentres: 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

1434635-54-7

SMILES

CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5

InChIKey

ZZWWXIBKLBMSCS-FQEVSTJZSA-N

InChI

InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/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), 7.89 (d, J = 0.8 Hz, 1H), 7.29 (d, J = 0.8 Hz, 1H), 7.20 (m, J = 7.7, 1.6 Hz, 1H), 7.20 (m, J = 7.7, 1.6 Hz, 1H), 6.85 (td, J = 7.7, 1.6 Hz, 1H), 6.81 (dd, J = 7.7, 1.6 Hz, 1H), 4.95 (t, J = 7.0 Hz, 1H), 3.96 (d, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.63 (t, J = 7.0 Hz, 4H), 3.58 (quint, J = 7.0 Hz, 1H), 2.35 (s, 3H), 1.91 (q, J = 7.0 Hz, 4H), 1.44 (s, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 164.8, 163.6, 158.6, 158.3, 139.6, 138.6, 134.5, 134.5, 128.5, 127.9, 126.4, 125.9, 125.4, 120.8, 114.1, 87.2, 74.6, 66.2, 58.3, 56.0, 50.1, 31.6, 26.1, 19.8.

[M + H]+

[M + H]+ Calcd for C28H32N3O8S 570.1905

[M + Na]+

[M + Na]+ Calcd for C28H31N3NaO8S 592.1724

[M − H]−

[M − H]− Calcd for C28H30N3O8S 568.1759

Elemental analysis

Anal. Calcd for C28H31N3O8S: C, 59.04; H, 5.49; N, 7.38; S, 5.63.