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Naloxone Impurity 15

CAT: 1299-RM-N011343-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N011343-01Size:10 mg
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CAS Number
691409-39-9
Synonyms
Tert-butyl (4'R,4a'S,7a'R,12b'S) -4a'-hydroxy-9'-methoxy-1',2',4',4a',5',6'-hexahydro-3'H,7a'H-spiro[[1,3]dioxolane-2,7'-[4,12]methanobenzofuro[3,2-e]isoquinoline]-3'-carboxylate
Molecular Formula
C24H31NO7
Molecular Weight
445.51
Target Alternative Name
Naloxone
Product Name Synonym
Tert-butyl (4'R,4a'S,7a'R,12b'S) -4a'-hydroxy-9'-methoxy-1',2',4',4a',5',6'-hexahydro-3'H,7a'H-spiro[[1,3]dioxolane-2,7'-[4,12]methanobenzofuro[3,2-e]isoquinoline]-3'-carboxylate

Chemical Information

Naloxone Impurity 15
CAS Number691409-39-9
PubChem CID11178301
IUPAC Nametert-butyl (4'R,4'aS,7'aR,12'bS)-4'a-hydroxy-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-3'-carboxylate
Molecular FormulaC24H31NO7
Molecular Weight445.5
XLogP2
Topological Polar Surface Area86.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity792
SMILES
CC(C)(C)OC(=O)N1CC[C@]23[C@@H]4C5(CC[C@]2([C@H]1CC6=C3C(=C(C=C6)OC)O4)O)OCCO5
InChI
InChI=1S/C24H31NO7/c1-21(2,3)32-20(26)25-10-9-22-17-14-5-6-15(28-4)18(17)31-19(22)24(29-11-12-30-24)8-7-23(22,27)16(25)13-14/h5-6,16,19,27H,7-13H2,1-4H3/t16-,19-,22+,23-/m1/s1
InChIKey
JBVNQBSELWTILG-XHBDVGQISA-N
Chemical Structure
2D Structure
2D structure of Naloxone Impurity 15
CAS: 691409-39-9
CID: 11178301
Formula: C24H31NO7
MW: 445.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight445.5
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass445.21005233
Monoisotopic Mass445.21005233
Topological Polar Surface Area86.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes