Rosuvastatin ethyl ester

C₂₄H₃₂FN₃O₆SCAS 851443-04-4509.59 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Ester Sulfonamide

Properties

Molecular formula: C₂₄H₃₂FN₃O₆S
Molar mass: 509.59 g/mol
Exact mass: 509.1996 Da
logP: 2.88Crippen estimate
Polar surface area: 129.9 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 11
Stereocentres: R, Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number

851443-04-4

SMILES

CCOC(=O)C[C@@H](C[C@@H](/C=C/C1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O)O

InChIKey

MSHKEMUMXTZIIT-MCBHFWOFSA-N

InChI

InChI=1S/C24H32FN3O6S/c1-6-34-21(31)14-19(30)13-18(29)11-12-20-22(15(2)3)26-24(28(4)35(5,32)33)27-23(20)16-7-9-17(25)10-8-16/h7-12,15,18-19,29-30H,6,13-14H2,1-5H3/b12-11+/t18-,19-/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 2H), 7.30 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 2H), 6.62 (d, J = 16.8 Hz, 1H), 6.25 (dd, J = 16.8, 6.8 Hz, 1H), 4.62 (q, J = 6.9 Hz, 1H), 4.27 (quint, J = 7.0 Hz, 1H), 4.08 (q, J = 7.0 Hz, 2H), 3.05 (sept, J = 7.0 Hz, 1H), 2.95 (s, 3H), 2.68 (d, J = 7.0 Hz, 2H), 2.68 (s, 3H), 2.09 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.26 (t, J = 7.0 Hz, 3H), 1.26 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.4, 174.7, 167.9, 167.8, 162.5 (d, J(C,F) = 245.0 Hz), 136.9 (d, J(C,F) = 3.2 Hz), 128.2 (d, J(C,F) = 8.0 Hz), 127.4, 126.5, 123.5, 114.6 (d, J(C,F) = 21.0 Hz), 69.4, 61.1, 60.6, 44.6, 44.6, 41.4, 33.2, 26.0, 23.6, 13.6.

[M + H]+

[M + H]+ Calcd for C24H33FN3O6S 510.2069

[M + Na]+

[M + Na]+ Calcd for C24H32FN3NaO6S 532.1888

[M − H]−

[M − H]− Calcd for C24H31FN3O6S 508.1923

Elemental analysis

Anal. Calcd for C24H32FN3O6S: C, 56.57; H, 6.33; N, 8.25; S, 6.29.