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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP036586

[D-Asp3, (E)-Dhb7]microcystin-Hty

Formula: C52H72N10O13  |  Mol. Weight: 1045.20 g/mol

IUPAC: (2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Overview

Molecular Formula C52H72N10O13
Molecular Weight 1045.20 g/mol
Canonical SMILES CC=C1C(=O)NC(C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C(=O)O)CCC3=CC=C(C=C3)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy