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N-Acetylnorheroin

CAT: 0572-TRC-A187290-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A187290-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
65846-34-6
Hazard Statement
No Data Available
Smiles
CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(=O)C)c5O[C@@H]1[C@]2(CCN3C(=O)C)c45
Molecular Formula
C22 H23 N O6
Molecular Weight
397.421
InChI
InChI=1S/C22H23NO6/c1-11(24)23-9-8-22-15-5-7-18(28-13(3)26)21(22)29-20-17(27-12(2)25)6-4-14(19(20)22)10-16(15)23/h4-7,15-16,18,21H,8-10H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1
Additionnal Information
IUPAC name: [(4R,4aR,7S,7aR,12bS)-3-acetyl-7-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] acetate
Shipping Conditions
Room Temperature

Chemical Information

N-Acetylnorheroin

RN given refers to (5alpha, 6alpha)-isomer

CAS Number65846-34-6
PubChem CID46783592
IUPAC Name[(4R,4aR,7S,7aR,12bS)-3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
Molecular FormulaC22H23NO6
Molecular Weight397.4
XLogP1
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity779
SMILES
CC(=O)N1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C)O[C@H]3[C@H](C=C4)OC(=O)C
InChI
InChI=1S/C22H23NO6/c1-11(24)23-9-8-22-15-5-7-18(28-13(3)26)21(22)29-20-17(27-12(2)25)6-4-14(19(20)22)10-16(15)23/h4-7,15-16,18,21H,8-10H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1
InChIKey
LJFIFOPYTFFRKD-HIFDQRORSA-N
Chemical Structure
2D Structure
2D structure of N-Acetylnorheroin
CAS: 65846-34-6
CID: 46783592
Formula: C22H23NO6
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass397.15253745
Monoisotopic Mass397.15253745
Topological Polar Surface Area82.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
458061-01N-Acetylnorheroin
OH153454-01N, N', N'', N''', N'''', N''''', N''''''-Heptaacetylchitoheptaose
297193-01N, N', N'', N''', N'''', N'''''-Hexaacetylchitohexaose
FH171463-01N, N, N', N', N'', N''-Hexamethoxymethylmelamine
OR9122-01N, N, N', N', N'', N''-Hexamethylmethanetriamine
OR22662N, N, N, N, N, N-hexaethylphosphinetricarboxamide
AR-O01213-01N, N’, N’’, N’’’, N’’’’, N’’’’’-Hexaacetylchitohexaose
sc-255378N, N, N', N'', N''-Pentamethyldiethylenetriamine
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