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2140262-53-7 | (4aS,6R,8aS)-3-(methoxy-d3)-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol,monohydrobromide
CAS No: 2140262-53-7 Catalog No: AG01EQDJ MDL No:
Product Description
Catalog Number:
AG01EQDJ
Chemical Name:
(4aS,6R,8aS)-3-(methoxy-d3)-11-methyl-4a,5,9,10,11,12-hexahydro-6H-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol,monohydrobromide
CAS Number:
2140262-53-7
Molecular Formula:
C17H19BrD3NO3
Molecular Weight:
371.2840
IUPAC Name:
(1S,12S,14R)-4-methyl-9-(trideuteriomethoxy)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
InChI:
InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1/i2D3;
InChI Key:
QORVDGQLPPAFRS-VKZDZIIGSA-N
SMILES:
O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1OC([2H])([2H])[2H])CN(CC2)C.Br
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
370.097g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
3
Molecular Weight:
371.289g/mol
Monoisotopic Mass:
370.097g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
41.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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