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7α-Thiomethyl Spironolactone

CAT: 0024-sc-207187CSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-207187CSize:10 mg
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CAS Number
38753-77-4

Chemical Information

7alpha-(Thiomethyl)spironolactone

spironolactone metabolite; RN refers to (7alpha,17alpha)-isomer; structure given in first source

CAS Number38753-77-4
PubChem CID162325
IUPAC Name(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-methylsulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
Molecular FormulaC23H32O3S
Molecular Weight388.6
XLogP3.2
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity729
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC
InChI
InChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h12,16-18,20H,4-11,13H2,1-3H3/t16-,17-,18+,20+,21-,22-,23+/m0/s1
InChIKey
FWRDLPQBEOKIRE-RJKHXGPOSA-N
Chemical Structure
2D Structure
2D structure of 7alpha-(Thiomethyl)spironolactone
CAS: 38753-77-4
CID: 162325
Formula: C23H32O3S
MW: 388.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.6
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass388.20721605
Monoisotopic Mass388.20721605
Topological Polar Surface Area68.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity729
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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