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21-Deacetoxy Deflazacort

CAT: 1596-AR-D01372-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01372-01Size:50 Units
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CAS Number
13649-88-2
Synonyms
(6aR,6bS,7S,8aS,8bS,11aR,12aS,12bS) -8b-acetyl-7-hydroxy-6a,8a,10-trimethyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d]oxazol-4 (2H) -one; (11?,16?) -11-hydroxy-2'-methyl-5'H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; (11?,16?) -11?-hydroxy-2'-methyl-5?H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; 11?-hydroxy-2'-methyl-5'?H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; Desacetoxy Deflazacort
Molecular Formula
C23H29NO4
Molecular Weight
383.49
API Name
Deflazacort

Chemical Information

(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Acetyl-5-hydroxy-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
CAS Number13649-88-2
PubChem CID29935081
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
Molecular FormulaC23H29NO4
Molecular Weight383.5
XLogP2
Topological Polar Surface Area76
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity872
SMILES
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)C
InChI
InChI=1S/C23H29NO4/c1-12(25)23-19(28-13(2)24-23)10-17-16-6-5-14-9-15(26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h7-9,16-20,27H,5-6,10-11H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+/m0/s1
InChIKey
WQUXBQVUVGNOKK-AAZVSSJSSA-N
Chemical Structure
2D Structure
2D structure of (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Acetyl-5-hydroxy-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
CAS: 13649-88-2
CID: 29935081
Formula: C23H29NO4
MW: 383.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.5
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass383.20965841
Monoisotopic Mass383.20965841
Topological Polar Surface Area76 Ų
Heavy Atom Count28
Formal Charge0
Complexity872
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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