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2D Structure
Also known as: 148563-16-0, Schembl33281, Dtxsid10164006, Akos030504555, B1348, D04701
Molecular Formula
C13H23NO7S
Molecular Weight
337.39  g/mol
InChI Key
OVICLFZZVQVVFT-YDALLXLXSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid
2.1.2 InChI
InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)/t12-;/m0./s1
2.1.3 InChI Key
OVICLFZZVQVVFT-YDALLXLXSA-N
2.1.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O
2.1.5 Isomeric SMILES
CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 148563-16-0

2. Schembl33281

3. Dtxsid10164006

4. Akos030504555

5. B1348

6. D04701

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 337.39 g/mol
Molecular Formula C13H23NO7S
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass337.11952325 g/mol
Monoisotopic Mass337.11952325 g/mol
Topological Polar Surface Area156 Ų
Heavy Atom Count22
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2