AOX

(3Beta,5alpha)-3-Hydroxyandrostan-17-one

Created:	2011-12-18
Last modified:	2021-03-01

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5 entries where AOX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	7
Bond Count	54
Aromatic Bond Count	0

2D diagram of AOX

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Chemical Component Summary
Name	(3Beta,5alpha)-3-Hydroxyandrostan-17-one
Synonyms	Epiandrosterone
Systematic Name (OpenEye OEToolkits)	(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Formula	C₁₉ H₃₀ O₂
Molecular Weight	290.44
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
SMILES	CACTVS	3.370	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
SMILES	OpenEye OEToolkits	1.7.6	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Canonical SMILES	CACTVS	3.370	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
InChI	InChI	1.03	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
InChIKey	InChI	1.03	QGXBDMJGAMFCBF-LUJOEAJASA-N

Related Resource References

Resource Name	Reference
PubChem	441302
ChEMBL	CHEMBL272195
ChEBI	CHEBI:541975
CCDC/CSD	ANDRON10

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.