Ethinylestradiol sulfamate

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Basic information

CAS: 91490-65-2
Standard SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@@]21C
InChIKey: FIILGZCJKYBWGS-SLHNCBLASA-N
Molecular formula: C20H25NO4S
Average molar mass: 375.5 g/mol
Monoisotopic mass: 375.15042945

Names & identifiers

Preferred name: Ethinylestradiol sulfamate
IUPAC: [(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

Names & synonyms

ethinylestradiol sulfamate8MM253B4X2UNII-8MM253B4X291490-65-219-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 3-sulfamate, (17alpha)-((8R,9S,13S,14S,17R)-17-Ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-3-yl) sulfamate[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamateSCHEMBL4395173DTXSID401336383(17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl sulfamate

Database identifiers

CAS: 91490-65-2
PubChem CID: 9799774
DTXSID: DTXSID401336383
UNII: 8MM253B4X2
Nikkaji: J697.655G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 98 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 722

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