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Spironolactone - Bio-X TM

CAT: 0926-BS166385Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-BS166385Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52-01-7
MDL Number
MFCD00082250
Smiles
CC (=O) S[C@@H]1CC2=CC (=O) CC[C@@]2 ([C@@H]3[C@@H]1[C@@H]4CC[C@]5 ([C@]4 (CC3) C) CCC (=O) O5) C
Molecular Formula
C24H32O4S
Molecular Weight
416.57 g/mol
Controlled
No

Chemical Information

Spironolactone

Spironolactone can cause cancer according to state or federal government labeling requirements.

CAS Number52-01-7
PubChem CID5833
IUPAC NameS-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
Molecular FormulaC24H32O4S
Molecular Weight416.6
XLogP2.9
Topological Polar Surface Area85.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity818
SMILES
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
InChI
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
InChIKey
LXMSZDCAJNLERA-ZHYRCANASA-N
Chemical Structure
2D Structure
2D structure of Spironolactone
CAS: 52-01-7
CID: 5833
Formula: C24H32O4S
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass416.20213067
Monoisotopic Mass416.20213067
Topological Polar Surface Area85.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity818
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
B1378-50Spironolactone

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