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20827-47-8 | Morphinan-17-carbonitrile, 3,6-bis(acetyloxy)-7,8-didehydro-4,5-epoxy-, (5α,6α)- (9CI)
CAS No: 20827-47-8 Catalog No: AG002JML MDL No:
Product Description
Catalog Number:
AG002JML
Chemical Name:
Morphinan-17-carbonitrile, 3,6-bis(acetyloxy)-7,8-didehydro-4,5-epoxy-, (5α,6α)- (9CI)
CAS Number:
20827-47-8
Molecular Formula:
C21H20N2O5
Molecular Weight:
380.3939
IUPAC Name:
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-cyano-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
InChI:
InChI=1S/C21H20N2O5/c1-11(24)26-16-5-3-13-9-15-14-4-6-17(27-12(2)25)20-21(14,7-8-23(15)10-22)18(13)19(16)28-20/h3-6,14-15,17,20H,7-9H2,1-2H3/t14-,15+,17-,20-,21-/m0/s1
InChI Key:
WGKXVAROYWUSEW-PVHGPHFFSA-N
SMILES:
N#CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)OC(=O)C)c(cc1)OC(=O)C
EC Number:
244-066-0
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
380.137g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
380.4g/mol
Monoisotopic Mass:
380.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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