ISDA: 9GZD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IQ9

IUPAC Name: 11-ketodihydrotestosterone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC2[C@@H](CC[C@H]3[C@@H]4CCCC4CC(=O)[C@H]23)C1

InChI: InChI=1S/C17H24O2/c18-12-5-7-14-11(8-12)4-6-15-13-3-1-2-10(13)9-16(19)17(14)15/h10-11,13-15,17H,1-9H2/t10-,11-,13+,14-,15-,17+/m0/s1

InChI Key: HADOUTCTWNHJKC-CHBZBNSTSA-N

Physiochemical Descriptor:

Formula: C19 H28 O3

Molecular weight: 304.424

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-17-oxidanyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13-,14-,16-,17+,18-,19-/m0/s1
InChIKey	InChI	1.06	RSQKILYTRHKUIJ-HZGXJFKTSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC(=O)[C@H]23
SMILES	CACTVS	3.385	C[C]12CCC(=O)C[CH]1CC[CH]3[CH]4CC[CH](O)[C]4(C)CC(=O)[CH]23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4O)C
SMILES	OpenEye OEToolkits	2.0.7	CC12CCC(=O)CC1CCC3C2C(=O)CC4(C3CCC4O)C

Chemical Database Mapping