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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038534

[(2R,3S,5S)-6-[[(2S,3S,5S)-6-(acetyloxymethyl)-2,3,4-trihydroxy-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,3,4,5-tetrahydroxyoxan-2-yl] (4R,5R,6aS,6bR,10S,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

Formula: C61H98O29  |  Mol. Weight: 1295.40 g/mol

IUPAC: [(2R,3S,5S)-6-[[(2S,3S,5S)-6-(acetyloxymethyl)-2,3,4-trihydroxy-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,3,4,5-tetrahydroxyoxan-2-yl] (4R,5R,6aS,6bR,10S,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate

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Overview

Molecular Formula C61H98O29
Molecular Weight 1295.40 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)(O)OCC3C(C(C(C(O3)(O)OC(=O)C4CC(CC5C4C(CC6(C5=CCC7C6(CCC8C7(CCC(C8(C)C)OC9(C(C(C(C(O9)C)O)O)O)C1C(C(C(CO1)O)O)O)C)C)C)O)(C)C)O)O)O)COC(=O)C)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy