Fasiglifam

C₂₉H₃₂O₇SCAS 1000413-72-8524.63 g/mol

Properties

Molecular formula: C₂₉H₃₂O₇S
Molar mass: 524.63 g/mol
Exact mass: 524.1869 Da
logP: 5.31Crippen estimate
Polar surface area: 99.1 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 11
Stereocentres: Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

1000413-72-8

SMILES

CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C

InChIKey

BZCALJIHZVNMGJ-HSZRJFAPSA-N

InChI

InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/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), 7.66 (m, J = 7.7, 1.6 Hz, 1H), 7.66 (m, J = 1.6 Hz, 1H), 7.49 (m, J = 7.7 Hz, 1H), 7.39 (m, J = 7.7, 1.6 Hz, 1H), 7.05 (d, J = 7.7 Hz, 1H), 6.69 (s, 2H), 6.36 (dd, J = 7.7, 1.6 Hz, 1H), 6.32 (d, J = 1.6 Hz, 1H), 5.09 (s, 2H), 4.32 (d, J = 7.0 Hz, 2H), 4.00 (t, J = 7.0 Hz, 2H), 3.55 (quint, J = 7.0 Hz, 1H), 3.05 (t, J = 7.0 Hz, 2H), 2.95 (s, 3H), 2.73 (d, J = 7.0 Hz, 2H), 2.35 (s, 6H), 2.32 (quint, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 158.8, 158.6, 158.3, 141.5, 141.3, 137.5, 135.1, 129.0, 128.4, 126.4, 126.4, 125.9, 125.8, 112.3, 106.3, 99.6, 74.8, 74.6, 71.8, 55.2, 40.7, 40.4, 37.2, 21.4, 19.8.

[M + H]+

[M + H]+ Calcd for C29H33O7S 525.1942

[M + Na]+

[M + Na]+ Calcd for C29H32NaO7S 547.1761

[M − H]−

[M − H]− Calcd for C29H31O7S 523.1796

Elemental analysis

Anal. Calcd for C29H32O7S: C, 66.39; H, 6.15; S, 6.11.