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Prednisolone valeroacetate

CAT: 0926-FP42750-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FP42750-01Size:1 g
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CAS Number
72064-79-0
Synonyms
(11beta) -21-Acetoxy-11-hydroxy-3,20-dioxopregna-1,4-dien-17-yl valerate
MDL Number
MFCD00868950
Smiles
CCCCC (=O) O[C@@]1 (CC[C@@H]2[C@@]1 (C[C@@H] ([C@H]3[C@H]2CCC4=CC (=O) C=C[C@]34C) O) C) C (=O) COC (=O) C
Molecular Formula
C28H38O7
Molecular Weight
486.6 g/mol
Controlled
No

Chemical Information

Prednisolone Valerate Acetate

Prednisolone valerate acetate is a corticosteroid hormone.

CAS Number72064-79-0
PubChem CID5284612
IUPAC Name[(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
Molecular FormulaC28H38O7
Molecular Weight486.6
XLogP4.3
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity980
SMILES
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)COC(=O)C
InChI
InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
InChIKey
DGYSDXLCLKPUBR-SLPNHVECSA-N
Chemical Structure
2D Structure
2D structure of Prednisolone Valerate Acetate
CAS: 72064-79-0
CID: 5284612
Formula: C28H38O7
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass486.26175355
Monoisotopic Mass486.26175355
Topological Polar Surface Area107 Ų
Heavy Atom Count35
Formal Charge0
Complexity980
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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