Free Chemical Databases
-
[Synonyms]
NSC119014
NSC271264
69671-84-7
[Structure]
[ Properties Computed from Structure]
Molecular Weight 452.67024 [g/mol] Molecular Formula C24H36O4S2 XLogP 5.7 H-Bond Donor 0 H-Bond Acceptor 4 Rotatable Bond Count 6 Tautomer Count 3 Exact Mass 452.205501 MonoIsotopic Mass 452.205501 Topological Polar Surface Area 52.6 Heavy Atom Count 30 Formal Charge 0 Complexity 724 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 8 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (2-ethoxycarbothioylsulfanyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,
14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) acetate
Canonical SMILES: CCOC(=S)SC1CC2(C(CCC3C2CCC4(C3CCC4OC(=O)C)C)CC1=O)C
InChI: InChI=1/C24H36O4S2/c1-5-27-22(29)30-20-13-24(4)15(12-19(20)26)6-7-16-17-
8-9-21(28-14(2)25)23(17,3)11-10-18(16)24/h15-18,20-21H,5-13H2,1-4H3
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