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Methylprednisolone Impurity 112

CAT: 1299-RM-M210812-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M210812-01Size:10 mg
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CAS Number
65644-79-3
Synonyms
(S) -2- ((6S,8S,9S,10R,11S,13S,14S,17R) -11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-hydroxyacetic acid
Molecular Formula
C22H30O6
Molecular Weight
390.48
Target Alternative Name
Methylprednisolone

Chemical Information

Methylprednisolone acetal
CAS Number65644-79-3
PubChem CID139301794
IUPAC Name(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC22H30O6
Molecular Weight390.5
XLogP1.4
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity784
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)C(O)O)O
InChI
InChI=1S/C22H30O6/c1-11-8-13-14-5-7-22(28,18(25)19(26)27)21(14,3)10-16(24)17(13)20(2)6-4-12(23)9-15(11)20/h4,6,9,11,13-14,16-17,19,24,26-28H,5,7-8,10H2,1-3H3/t11-,13-,14-,16-,17+,20-,21-,22-/m0/s1
InChIKey
YGQIQVGIXHWRFV-XLECKLAMSA-N
Chemical Structure
2D Structure
2D structure of Methylprednisolone acetal
CAS: 65644-79-3
CID: 139301794
Formula: C22H30O6
MW: 390.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.5
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass390.20423867
Monoisotopic Mass390.20423867
Topological Polar Surface Area115 Ų
Heavy Atom Count28
Formal Charge0
Complexity784
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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