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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038603

(1R,2R,3R,4aR,4bR,8R,10aR,10bR,12aR)-8-[3-[(1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-yl]-3-methylbutyl]-2,3-dihydroxy-1,4a,10a,10b-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-1-carboxylic acid

Formula: C72H112O22  |  Mol. Weight: 1329.60 g/mol

IUPAC: (1R,2R,3R,4aR,4bR,8R,10aR,10bR,12aR)-8-[3-[(1R,2R,4R,5R,7S,10S,11R,14R,15S,18R,22S,23S)-4,22-dihydroxy-2,10,14,15,21,21-hexamethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-7-yl]-3-methylbutyl]-2,3-dihydroxy-1,4a,10a,10b-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-1-carboxylic acid

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Overview

Molecular Formula C72H112O22
Molecular Weight 1329.60 g/mol
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C6C5(COC(O6)C(C)(C)CCC7(CCC8(C(=CCC9C8(CCC3C9(CC(C(C3(C)C(=O)O)O)O)C)C)C7)C)C(=O)OC3C(C(C(C(O3)CO)O)O)O)C)O)C)C)C2C1O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy