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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038529

[(3R,4S,5S)-6-[[(2R,3R,4aR,5R,6aR,6aR,6bR,8S,10S,12aR,14aR)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

Formula: C42H70O15  |  Mol. Weight: 815.00 g/mol

IUPAC: [(3R,4S,5S)-6-[[(2R,3R,4aR,5R,6aR,6aR,6bR,8S,10S,12aR,14aR)-3,8,10-trihydroxy-4,4,6a,6b,9,9,12a-heptamethyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

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Overview

Molecular Formula C42H70O15
Molecular Weight 815.00 g/mol
Canonical SMILES CC(=O)OC1COC(C(C1O)O)OC2CC3(C(CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C6C2C(C(C(C6)OC7C(C(C(C(O7)CO)O)O)O)O)(C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy