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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004105

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12aS,14aR,14bR)-11-(acetyloxymethyl)-10-hydroxy-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Formula: C50H78O20  |  Mol. Weight: 999.10 g/mol

IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12aS,14aR,14bR)-11-(acetyloxymethyl)-10-hydroxy-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

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Overview

Molecular Formula C50H78O20
Molecular Weight 999.10 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(C(C7)O)(C)COC(=O)C)C(=O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C(=O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy