Sippr 113

4-[[(2R,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2-(3-carboxypropanoyloxy)-2,6-diethynyl-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]oxy]-4-oxobutanoic acid

Also Known As: Sippr 113|Sippr-113|SIPPR113|4,4'-{[(1r,3as,3br,5as,7r,8as,8bs,10as)-1,7-diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl]bis(oxy)}bis(4-oxobutanoic acid)|2-alpha,17-alpha-Diethynyl-A-nor-5-alpha-androstane-2-beta,17-beta-diol dihemisuccinate|A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis(hydrogen butanedioate), (2beta,5alpha,17alpha)-|A-Norpregn-20-yne-2,17-diol, 2-ethynyl-, bis(hydrogen butanedioate), (2-beta,5-alpha,17-alpha)|2,17-diethynyl-A-nor-5-alpha-androstane-2,17-diol-dihemisuccinate|A-Nor-5-alpha,17-alpha-pregn-20-yne-2-beta,17-diol, 2-ethynyl-, dihemisuccinate|4,4'-[(1,7-Diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,7-diyl)bis(oxy)]bis(4-oxobutanoic acid)|4-[[(2R,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-2-(4-hydroxy-4-oxobutanoyl)oxy-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]oxy]-4-oxobutanoic acid

Molecular Formula	C30H38O8
Molecular Weight	526.25665 g/mol
LogP	3.7
Topological Polar Surface Area	127.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	8
Rotatable Bonds	12
Exact Mass	526.25665
Monoisotopic Mass	526.25665
Heavy Atoms	38
Complexity	1120.0

Chemical Identifiers

CAS Number	6633-05-2
SMILES	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)CCC(=O)O)CC[C@@H]4[C@@]3(C[C@](C4)(C#C)OC(=O)CCC(=O)O)C
InChIKey	KQASQXNTJIIRRU-OAHMOMQBSA-N