Deposiston

1-[(13S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propane-2-sulfonic acid;[(8R,9S,10R,13S,14S)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

Also Known As: Deposiston|1-[17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl]propane-2-sulfonic acid--3-oxo-19-norpregn-4-en-20-yn-17-yl acetate (1/1)|1-[(13S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propane-2-sulfonic acid; [(8R,9S,10R,13S,14S)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acet|1-[(13S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propane-2-sulfonic acid; [(8R,9S,10R,13S,14S)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate|1-[(13S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]propane-2-sulfonic acid;[(8R,9S,10R,13S,14S)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate|1-[(8xi,9xi,14xi,17xi)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl]propane-2-sulfonic acid--(17xi)-3-oxo-19-norpregn-4-en-20-yn-17-yl acetate (1/1)

Molecular Formula	C45H58O7S
Molecular Weight	742.3903 g/mol
LogP	7.7891
Topological Polar Surface Area	117.97 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	4
Exact Mass	742.3903
Monoisotopic Mass	742.3903
Heavy Atoms	53
Complexity	1883.426

Chemical Identifiers

CAS Number	54958-72-4
SMILES	CC(CC1=CC2=C(C=C1)C3CC[C@]4(C(C3CC2)CCC4(C#C)O)C)S(=O)(=O)O.CC(=O)OC1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C