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8053-92-7 | Bonains liquid
CAS No: 8053-92-7 Catalog No: AG005KMS MDL No:
Product Description
Catalog Number:
AG005KMS
Chemical Name:
Bonains liquid
CAS Number:
8053-92-7
Molecular Formula:
C33H48ClNO6
Molecular Weight:
590.1903
IUPAC Name:
methyl (1R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol;phenol;hydrochloride
InChI:
InChI=1S/C17H21NO4.C10H20O.C6H6O.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;1-7(2)9-5-4-8(3)6-10(9)11;7-6-4-2-1-3-5-6;/h3-7,12-15H,8-10H2,1-2H3;7-11H,4-6H2,1-3H3;1-5,7H;1H/t12?,13-,14?,15?;8-,9+,10-;;/m10../s1
InChI Key:
BNZYOCHPQXYFEE-PKXMYSIYSA-N
SMILES:
Oc1ccccc1.C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C.COC(=O)C1C(CC2N([C@@H]1CC2)C)OC(=O)c1ccccc1.Cl
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
589.317g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
590.198g/mol
Monoisotopic Mass:
589.317g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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