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Methylprednisolone Ethylothopropionate

CAT: 1596-AR-P02628-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P02628-01Size:10 Units
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CAS Number
85198-27-2
Synonyms
(2'R,4'S,6S,8S,9S,10R,11S,13S,14S) -2'-ethoxy-2'-ethyl-11-hydroxy-6,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxane]-3,5' (6H) -dione
Molecular Formula
C27H38O6
Molecular Weight
458.6
API Name
Prednisolone

Chemical Information

6alpha-Methyl Prednisolone 17,21-(Ethyl)orthopropionate
CAS Number85198-27-2
PubChem CID13131717
IUPAC Name(4R,6'S,8'S,9'S,10'R,11'S,13'S,14'S)-2-ethoxy-2-ethyl-11'-hydroxy-6',10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
Molecular FormulaC27H38O6
Molecular Weight458.6
XLogP3.7
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity924
SMILES
CCC1(OCC(=O)[C@@]2(O1)CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H](C5=CC(=O)C=C[C@]45C)C)O)C)OCC
InChI
InChI=1S/C27H38O6/c1-6-27(31-7-2)32-15-22(30)26(33-27)11-9-19-18-12-16(3)20-13-17(28)8-10-24(20,4)23(18)21(29)14-25(19,26)5/h8,10,13,16,18-19,21,23,29H,6-7,9,11-12,14-15H2,1-5H3/t16-,18-,19-,21-,23+,24-,25-,26-,27?/m0/s1
InChIKey
AFHMTUSMFCGKJH-ACASYORHSA-N
Chemical Structure
2D Structure
2D structure of 6alpha-Methyl Prednisolone 17,21-(Ethyl)orthopropionate
CAS: 85198-27-2
CID: 13131717
Formula: C27H38O6
MW: 458.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass458.26683893
Monoisotopic Mass458.26683893
Topological Polar Surface Area82.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity924
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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