AC1L4RQE

2-[3,4,5-trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate

Also Known As: N-Demethyl-7-O-demethylcelesticetin|2-[3,4,5-trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate|2-{[6,8-dideoxy-6-(prolylamino)octopyranosyl]thio}ethyl 2-hydroxybenzoate|2-[(6,8-Dideoxy-6-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}octopyranosyl)thio]ethyl 2-hydroxybenzoate|D-erythro-|A-D-galacto-Octopyranoside, 2-[(2-hydroxybenzoyl)oxy]ethyl 6,8-dideoxy-6-[[(2S)-2-pyrrolidinylcarbonyl]amino]-1-thio-|D-erythro-alpha-D-galacto-Octopyranoside, 2-((2-hydroxybenzoyl)oxy)ethyl 6,8-dideoxy-6-((2-pyrrolidinylcarbonyl)amino)-1-thio-, (S)-

Molecular Formula	C22H32N2O9S
Molecular Weight	500.18286 g/mol
LogP	0.4
Topological Polar Surface Area	203.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	11
Rotatable Bonds	10
Exact Mass	500.18286
Monoisotopic Mass	500.18286
Heavy Atoms	34
Complexity	687.0

Chemical Identifiers

CAS Number	5346-69-0
SMILES	CC(C(C1C(C(C(C(O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)C3CCCN3)O
InChIKey	GEJPGRHNEXXHBZ-UHFFFAOYSA-N