1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(7S)-7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide;sulfuric acid

2.1.2 InChI

InChI=1S/C24H32N2O5.H2O4S/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27;1-5(2,3)4/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3;(H2,1,2,3,4)/t20-,23-;/m0./s1

2.1.3 InChI Key

BIBSCYWSUFOPGZ-WCRWPNQISA-N

2.1.4 Canonical SMILES

CN(C)C(=O)COC1=CC2=C(CCC(C2)NCC(C3=CC(=C(C=C3)O)CCO)O)C=C1.OS(=O)(=O)O

2.1.5 Isomeric SMILES

CN(C)C(=O)COC1=CC2=C(CC[C@@H](C2)NC[C@@H](C3=CC(=C(C=C3)O)CCO)O)C=C1.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl3694818

2.3 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₄N₂O₉S
Molecular Weight	526.6 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	526.19850184 g/mol
Monoisotopic Mass	526.19850184 g/mol
Topological Polar Surface Area	185 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Bedoradrine

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