چبولینیک اسید

Chemical data

Formula

C41H32O27

Molecular weight

956.7 g/mol

IUPAC name

2-[(4R,5S,7R,8R,11R,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

InChIKey

YGVHOSGNOYKRIH-JHSYUSIXSA-N

XLogP

0.7

Polar surface area

447 Ų

H-bond donors

13

H-bond acceptors

27

Formal charge

0

via PubChem

Drug data · ChEMBL

Molecule type

Small molecule

via ChEMBL · EBI

Wikidata facts

Mass

956.113096

via Wikidata · CC0