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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008957

2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid

Formula: C54H86O25  |  Mol. Weight: 1135.20 g/mol

IUPAC: 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid

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Overview

Molecular Formula C54H86O25
Molecular Weight 1135.20 g/mol
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCCO)C(=C)C(=O)O)C)C2C1)C)C(=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy