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Reference substances

Reference substances

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General information

Inventory

EC number:
206-825-4
EC name:
Betamethasone
CAS number:
378-44-9

No inventory information available

Reference substance information

IUPAC name:
(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Synonyms
Names:
16β-methyl-9α-fluoro-Δ1-hydrocortisone; 9α-fluoro-16β-methylprednisolone
NSC-39470
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-16-methyl-, (11ß,16ß)-
Sch 4831
Identifier:
CAS number
378-44-9
Identifier:
IUPAC name
9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
Identifier:
IUPAC name
Betamethasone
Identifier:
other: SMILES notation
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 9α-fluoro-11β,17α,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione

CAS information

CAS number:
378-44-9

Molecular and structural information

Molecular formula:
C22H29FO5
Molecular weight:
392.461
SMILES notation:
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
O=C1C=CC3(C(=C1)CCC2C4CC(C)C(O)(C(=O)CO)C4(C)(CC(O)C23(F)))(C)
C1C(=O)C=C2C(C)(C=1)C3(F)C(CC2)C4C(C)(CC3O)C(O)(C(=O)CO)C(C)C4
InChl:
InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
Structural formula:
Chemical structure