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16a-Hydroxyprednisolone

CAT: 0127-BUP17688-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17688-01Size:500 mg
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CAS Number
13951-70-7
Synonyms
16alpha-Hydroxyprednisolone
Purity
=98%
Smiles
[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)CC(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

Chemical Information

16alpha-Hydroxyprednisolone
CAS Number13951-70-7
PubChem CID11047056
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O6
Molecular Weight376.4
XLogP1.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity756
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey
SEKYBDYVXDAYPY-ILNISADRSA-N
Chemical Structure
2D Structure
2D structure of 16alpha-Hydroxyprednisolone
CAS: 13951-70-7
CID: 11047056
Formula: C21H28O6
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass376.18858861
Monoisotopic Mass376.18858861
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity756
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

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