Prednicarbate EP Impurity E

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CAS Number

671225-23-3

Synonyms

2- ((8S,9S,10R,11S,13S,14S,17R) -17- ((ethoxycarbonyl) oxy) -11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-oxoethyl acetate; Prednisolone 17- (Ethyl Carbonate) 21-Acetate; (11?) -21-[ (Ethoxycarbonyl) oxy]-11,17-dihydroxy-pregna-1,4-diene-3,20-dione

Molecular Formula

C26H34O8

Molecular Weight

474.55

API Name

Prednicarbate

Chemical Information

Prednisolone 17-(Ethyl Carbonate) 21-Acetate

CAS Number	671225-23-3
PubChem CID	131668468
IUPAC Name	[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular Formula	C26H34O8
Molecular Weight	474.5
XLogP	3.7
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	34
Formal Charge	0
Complexity	966

SMILES

CCOC(=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/C26H34O8/c1-5-32-23(31)34-26(21(30)14-33-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)22(18)20(29)13-25(19,26)4/h8,10,12,18-20,22,29H,5-7,9,11,13-14H2,1-4H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1

InChIKey

HJBXHIPIGWXIGJ-OKKNSTDLSA-N

Chemical Structure

2D Structure

CAS: 671225-23-3

CID: 131668468

Formula: C26H34O8

MW: 474.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	474.5
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	474.22536804
Monoisotopic Mass	474.22536804
Topological Polar Surface Area	116 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	966
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Prednicarbate EP Impurity E

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