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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP006322

sodium;[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate

Formula: C45H73NaO20S  |  Mol. Weight: 989.10 g/mol

IUPAC: sodium;[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate

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Overview

Molecular Formula C45H73NaO20S
Molecular Weight 989.10 g/mol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)C6C(C(C(C(O6)CO)OS(=O)(=O)[O-])O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O.[Na+]

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy