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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP014726

methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Formula: C33H46O19  |  Mol. Weight: 746.70 g/mol

IUPAC: methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

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Overview

Molecular Formula C33H46O19
Molecular Weight 746.70 g/mol
Canonical SMILES CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)COC4CC5C(C(OC=C5C(=O)O4)OC6C(C(C(C(O6)CO)O)O)O)C=C)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy