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Home > Other Heterocycles > 38753-76-3
38753-76-3 | 7α-Thio Spironolactone
CAS No: 38753-76-3 Catalog No: AG00786B MDL No:
Product Description
Catalog Number:
AG00786B
Chemical Name:
7α-Thio Spironolactone
CAS Number:
38753-76-3
Molecular Formula:
C22H30O3S
Molecular Weight:
374.5368
IUPAC Name:
(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
InChI:
InChI=1S/C22H30O3S/c1-20-7-3-14(23)11-13(20)12-17(26)19-15(20)4-8-21(2)16(19)5-9-22(21)10-6-18(24)25-22/h11,15-17,19,26H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21-,22+/m0/s1
InChI Key:
NZCDWYJROUPYPT-NYTLBARGSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC([C@@H]1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)S)C
UNII:
4LH70U7H4Z
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
374.192g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.539g/mol
Monoisotopic Mass:
374.192g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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