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2D Structure
Also known as:
Molecular Formula
C18H24NO7P
Molecular Weight
397.4  g/mol
InChI Key
WUXLCJZUUHIXFY-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;phosphoric acid
2.1.2 InChI
InChI=1S/C18H21NO3.H3O4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;(H3,1,2,3,4)
2.1.3 InChI Key
WUXLCJZUUHIXFY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)O
2.2 Create Date
2007-02-07
3 Chemical and Physical Properties
Molecular Weight 397.4 g/mol
Molecular Formula C18H24NO7P
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass397.12903910 g/mol
Monoisotopic Mass397.12903910 g/mol
Topological Polar Surface Area120 Ų
Heavy Atom Count27
Formal Charge0
Complexity558
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2