BIMP Logo
SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP033461

Allin

Formula: C42H56O21S7  |  Mol. Weight: 1121.40 g/mol

IUPAC: [(1S,3S,4R,6R,7R,9S,10S,12R,13R,15R,16S,18R,19R,21S,22R,24R,25R,27S,28S,30R,31S,33S,34R,36S,37S,39S,40S,42S,44R,46S,48S,50S,52R,54S,56S)-46,48,50,52,54,56-hexakis(hydroxymethyl)-2,8,14,20,26,32,38,43,45,47,49,51,53,55-tetradecaoxa-5,11,17,23,29,35,41-heptathiapentadecacyclo[37.3.2.23,7.29,13.215,19.221,25.227,31.233,37.04,6.010,12.016,18.022,24.028,30.034,36.040,42]hexapentacontan-44-yl]methanol

Overview

Molecular Formula C42H56O21S7
Molecular Weight 1121.40 g/mol
Canonical SMILES C(C1C2C3C(S3)C(O1)OC4C(OC(C5C4S5)OC6C(OC(C7C6S7)OC8C(OC(C9C8S9)OC1C(OC(C3C1S3)OC1C(OC(C3C1S3)OC1C(OC(O2)C2C1S2)CO)CO)CO)CO)CO)CO)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy