ISDA: 8JOJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UU0

IUPAC Name: 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=C2CC[C@H]3[C@H]4CCCC4C[C@@H]4O[C@@]43C2CC1

InChI: InChI=1S/C17H22O2/c18-12-5-7-14-11(8-12)4-6-15-13-3-1-2-10(13)9-16-17(14,15)19-16/h8,10,13-16H,1-7,9H2/t10-,13-,14-,15-,16-,17+/m0/s1

InChI Key: YMONXUDXDUNGMP-CGSROOOGSA-N

Physiochemical Descriptor:

Formula: C24 H32 O6

Molecular weight: 416.507

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17+,18-,20+,21+,22+,23+,24-/m1/s1
InChIKey	InChI	1.06	FOTDGVYUEIORAP-ITJRCREZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
SMILES	CACTVS	3.385	C[CH]1C[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[C]35O[CH]5C[C]2(C)[C]1(O)C(=O)COC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC2C3CCC4=CC(=O)CCC4(C35C(O5)CC2(C1(C(=O)COC(=O)C)O)C)C

Chemical Database Mapping

Database	Reference ID
PubChem	168376990