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Betamethasone Acid

CAT: 1596-AR-B00980-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B00980-01Size:25 Units
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CAS Number
37926-75-3
Synonyms
(11ß,16ß,17a) -9-Fluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylic Acid, 9-Fluoro-11ß,17-dihydroxy-16ß-methyl-3-oxoandrosta-1,4-diene-17ß-carboxylic Acid
Molecular Formula
C21H27FO5
Molecular Weight
378.43
API Name
Betamethasone

Chemical Information

(8S,10S,11S,13S,14S,16S)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta(a)phenanthrene-17-carboxylic acid
CAS Number37926-75-3
PubChem CID12878401
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Molecular FormulaC21H27FO5
Molecular Weight378.4
XLogP2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity789
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)O)O)C)O)F)C
InChI
InChI=1S/C21H27FO5/c1-11-8-15-14-5-4-12-9-13(23)6-7-18(12,2)20(14,22)16(24)10-19(15,3)21(11,27)17(25)26/h6-7,9,11,14-16,24,27H,4-5,8,10H2,1-3H3,(H,25,26)/t11-,14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKey
PFAGPIFFRLDBRN-IFUSVGBSSA-N
Chemical Structure
2D Structure
2D structure of (8S,10S,11S,13S,14S,16S)-9-Fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta(a)phenanthrene-17-carboxylic acid
CAS: 37926-75-3
CID: 12878401
Formula: C21H27FO5
MW: 378.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight378.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass378.18425212
Monoisotopic Mass378.18425212
Topological Polar Surface Area94.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes