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117332-69-1 | 2-Propenamide, 3-(4-chlorophenyl)-N-[(5α)-17-(cyclopropylmethyl)-4,5-epoxy-3-hydroxy-6-oxomorphinan-14-yl]-, methanesulfonate (1:1)
CAS No: 117332-69-1 Catalog No: AG000E4W MDL No:
Product Description
Catalog Number:
AG000E4W
Chemical Name:
2-Propenamide, 3-(4-chlorophenyl)-N-[(5α)-17-(cyclopropylmethyl)-4,5-epoxy-3-hydroxy-6-oxomorphinan-14-yl]-, methanesulfonate (1:1)
CAS Number:
117332-69-1
Molecular Formula:
C30H33ClN2O7S
Molecular Weight:
601.1102
IUPAC Name:
(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide;methanesulfonic acid
InChI:
InChI=1S/C29H29ClN2O4.CH4O3S/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28;1-5(2,3)4/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35);1H3,(H,2,3,4)/b10-5+;/t23-,27+,28+,29-;/m1./s1
InChI Key:
XAXNKAGAUFXFDO-JVJDXIHNSA-N
SMILES:
CS(=O)(=O)O.O=C(N[C@]12CCC(=O)[C@H]3[C@]42CCN([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C=Cc1ccc(cc1)Cl
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
600.17g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
601.111g/mol
Monoisotopic Mass:
600.17g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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