561C039

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 Formula	C₂₂H₂₉ClNaO₆
Molecular Weight	447.9 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	447.1550356 g/mol
Monoisotopic Mass	447.1550356 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Synopsis

Chemistry

561C039