ISDA: 9W0S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUW

IUPAC Name: Artemisinin

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@@H]2CCC[C@@H]3CCC4OO[C@]32[C@H](O1)O4

InChI: InChI=1S/C12H16O5/c13-9-6-8-3-1-2-7-4-5-10-15-11(14-9)12(7,8)17-16-10/h7-8,10-11H,1-6H2/t7-,8+,10-,11-,12-/m1/s1

InChI Key: DCXZONMFGHYWEG-NSQYCNMKSA-N

Physiochemical Descriptor:

Formula: C15 H22 O5

Molecular weight: 282.332

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
InChIKey	InChI	1.06	BLUAFEHZUWYNDE-NNWCWBAJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
SMILES	CACTVS	3.385	C[CH]1CC[CH]2[CH](C)C(=O)O[CH]3O[C]4(C)CC[CH]1[C]23OO4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C

Chemical Database Mapping