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Reference substances

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IUPAC name:
(1S,3aS,3bR,8Z,9aR,9bS,11aS)-1-ethynyl-1-hydroxy-8-(hydroxymethylidene)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Inventory

EC number:
220-513-5
EC name:
17α-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one
CAS number:
2787-02-2
CAS number:
2787-02-2
Synonyms
Names:
17alpha-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one
17-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one

Molecular and structural information

Molecular formula:
C22H28O3
Molecular weight:
340.456
SMILES notation:
C[C@]43CC(=CO)C(=O)\C=C4\CC[C@@H]2[C@@H]3CC[C@@]1(C)[C@H]2CC[C@]1(O)C#C
InChl:
InChI=1/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3
Structural formula:
Chemical structure

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