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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009955

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bR,8aR,12aS,14aS,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate

Formula: C50H76O20  |  Mol. Weight: 997.10 g/mol

IUPAC: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aR,6bR,8aR,12aS,14aS,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate

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Overview

Molecular Formula C50H76O20
Molecular Weight 997.10 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(C4CC(C(=O)C5)(C)C)C=C(C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)O)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