(Q27122188)

ATORVASTATIN CALCIUM (English)

6 October 2016

chemical formula

C₃₃H₃₄FN₂O₅⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

1 reference

ATORVASTATIN CALCIUM (English)

6 October 2016

isomeric SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

1 reference

ATORVASTATIN CALCIUM (English)

InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

ATORVASTATIN CALCIUM (English)

XUKUURHRXDUEBC-KAYWLYCHSA-M

6 October 2016

InChIKey

2 references

ATORVASTATIN CALCIUM (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

ATORVASTATIN CALCIUM (English)

6 October 2016

ChEBI ID

50690

mapping relation type

1 reference