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16,17-epoxy-Prednisolone

CAT: 1596-AR-P02664-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P02664-01Size:10 Units
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CAS Number
111186-92-6
Synonyms
(6aR,6bS,7S,8aS,8bS,9aR,10aS,10bS) -7-hydroxy-8b- (2-hydroxyacetyl) -6a,8a-dimethyl-6a,6b,7,8,8a,8b,9a,10,10a,10b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4 (2H) -one;16?,17-Epoxy-11?,21-dihydroxy-pregna-1,4-diene-3,20-dione
Molecular Formula
C21H26O5
Molecular Weight
358.43
API Name
Prednisolone

Chemical Information

(1S,2S,4R,6S,7S,9S,10S,11R)-9-hydroxy-6-(2-hydroxyacetyl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dien-14-one
CAS Number111186-92-6
PubChem CID169439807
IUPAC Name(1S,2S,4R,6S,7S,9S,10S,11R)-9-hydroxy-6-(2-hydroxyacetyl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dien-14-one
Molecular FormulaC21H26O5
Molecular Weight358.4
XLogP1.3
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity768
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O4)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O
InChI
InChI=1S/C21H26O5/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-17-21(26-17,16(25)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-15,17-18,22,24H,3-4,8-10H2,1-2H3/t13-,14-,15-,17+,18+,19-,20-,21+/m0/s1
InChIKey
UOAMKSHWHPACPA-DQGCOVQDSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S,4R,6S,7S,9S,10S,11R)-9-hydroxy-6-(2-hydroxyacetyl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dien-14-one
CAS: 111186-92-6
CID: 169439807
Formula: C21H26O5
MW: 358.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass358.17802393
Monoisotopic Mass358.17802393
Topological Polar Surface Area87.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity768
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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