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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP003181

[(2R,3R,4S,5R,6S)-3-[(2R,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate

Formula: C70H116O38  |  Mol. Weight: 1565.60 g/mol

IUPAC: [(2R,3R,4S,5R,6S)-3-[(2R,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate

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Overview

Molecular Formula C70H116O38
Molecular Weight 1565.60 g/mol
Canonical SMILES CC(CCC(C)C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)C7CCC8C7(CCC9C8CC=C1C9(CCC(C1)OC1C(C(C(C(O1)CO)O)O)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy