Please Wait
Applying Filters...
Xls
2D Structure
Also known as: Schembl4734922, 561c039
Molecular Formula
C22H29ClNaO6
Molecular Weight
447.9  g/mol
InChI Key
QXXAYZMVSNAWKP-KXXGZHCCSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1
2.1.2 InChI Key
QXXAYZMVSNAWKP-KXXGZHCCSA-N
2.1.3 Canonical SMILES
C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O.[Na]
2.1.4 Isomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)C/C=C\CCCC(=O)O)O.[Na]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl4734922

2. 561c039

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 447.9 g/mol
Molecular Formula C22H29ClNaO6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass447.1550356 g/mol
Monoisotopic Mass447.1550356 g/mol
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2