Compound Summary for: CID 70679309     Try the new version summary page

Molecular Formula: C19H21BrClN2NaO9   Molecular Weight: 559.724809   InChIKey: MNWWXEDVLXNFDD-YMKIFIKMSA-M
Compound Information
CID 70679309
Create Date: 2012-12-14
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 559.724809 [g/mol]
Molecular FormulaC19H21BrClN2NaO9
H-Bond Donor6
H-Bond Acceptor9
Rotatable Bond Count7
Exact Mass558.001664
MonoIsotopic Mass558.001664
Topological Polar Surface Area184
Heavy Atom Count33
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
InChIInChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29)30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/q;+1/p-1/t10-,11-,15?,16-,17+,19+;/m0./s1
InChIKeyMNWWXEDVLXNFDD-YMKIFIKMSA-M
Canonical SMILESCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2=CNC3=C2C(=C(C=C3)Br)Cl)O.[Na+]
Isomeric SMILESCC(=O)NC1[C@H](C[C@@](O[C@H]1[C@H]([C@H](CO)O)O)(C(=O)[O-])OC2=CNC3=C2C(=C(C=C3)Br)Cl)O.[Na+]
Old Version Substance Information