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99957-90-1 | 19-(ETHYLDITHIO)ANDROST-4-ENE-3,17-DIONE
CAS No: 99957-90-1 Catalog No: AG003VL3 MDL No:
Product Description
Catalog Number:
AG003VL3
Chemical Name:
19-(ETHYLDITHIO)ANDROST-4-ENE-3,17-DIONE
CAS Number:
99957-90-1
Molecular Formula:
C21H30O2S2
Molecular Weight:
378.5917
IUPAC Name:
(8S,9S,10S,13S,14S)-10-[(ethyldisulfanyl)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
InChI:
InChI=1S/C21H30O2S2/c1-3-24-25-13-21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h12,16-18H,3-11,13H2,1-2H3/t16-,17-,18-,20-,21+/m0/s1
InChI Key:
RCEOCOMZMSAAFR-OAGDOXAWSA-N
SMILES:
CCSSC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
378.169g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.589g/mol
Monoisotopic Mass:
378.169g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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