ISDA: 9ZOE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3Z

IUPAC Name: rosuvastatin lactone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC[C@@H](/C=C/c2cncnc2-c2ccccc2)O1

InChI: InChI=1S/C17H16N2O2/c20-16-8-4-7-15(21-16)10-9-14-11-18-12-19-17(14)13-5-2-1-3-6-13/h1-3,5-6,9-12,15H,4,7-8H2/b10-9+/t15-/m0/s1

InChI Key: PGJPSQBIPBVZKC-FEAKQIBJSA-N

Physiochemical Descriptor:

Formula: C22 H26 F N3 O5 S

Molecular weight: 463.522

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 11

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[4-(4-fluorophenyl)-5-{(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethen-1-yl}-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-(4-fluorophenyl)-5-[(~{E})-2-[(2~{S},4~{R})-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethenyl]-6-propan-2-yl-pyrimidin-2-yl]-~{N}-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(cc1)c1nc(nc(c1/C=C/C1CC(O)CC(=O)O1)C(C)C)N(C)S(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3/b10-9+/t16-,17-/m1/s1
InChIKey	InChI	1.06	SOEGVMSNJOCVHT-VEUZHWNKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1nc(nc(c2ccc(F)cc2)c1/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)N(C)[S](C)(=O)=O
SMILES	CACTVS	3.385	CC(C)c1nc(nc(c2ccc(F)cc2)c1C=C[CH]3C[CH](O)CC(=O)O3)N(C)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)/C=C/[C@@H]3C[C@H](CC(=O)O3)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)C=CC3CC(CC(=O)O3)O