Ethinyl Estradiol mixture with medroxyprogesterone acetate

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Basic information

CAS: 8003-08-5
Standard SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: YSZHJUWOONGQGP-YOIZPZDGSA-N
Molecular formula: C44H58O6
Average molar mass: 682.9 g/mol
Monoisotopic mass: 682.42333957

Names & identifiers

Preferred name: Ethinyl Estradiol mixture with medroxyprogesterone acetate
IUPAC: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Names & synonyms

8003-08-5RefChem:1084631ProvestProvestalEthinylestradiol and medroxyprogesterone acetateMedroxyprogesterone acetate and ethinylestradiolDTXSID801000920Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6-methyl-, (6-alpha)-, mixt. with (17-alpha)-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol6-Methyl-3,20-dioxopregn-4-en-17-yl acetate--19-norpregna-1(10),2,4-trien-20-yne-3,17-diol (1/1)6alpha-Methyl-3,20-dioxopregn-4-en-17-yl acetate--17alpha-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol (1/1)

Database identifiers

CAS: 8003-08-5
PubChem CID: 62993
DTXSID: DTXSID801000920

Properties

Computed structural properties

Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 50
Formal charge: 0
Complexity: 1,270

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Compound notes

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