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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004229

[(2R,3S,4S,5R,6R)-6-[[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

Formula: C45H66O12  |  Mol. Weight: 799.00 g/mol

IUPAC: [(2R,3S,4S,5R,6R)-6-[[(2S,3R,8R,9R,10S,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

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Overview

Molecular Formula C45H66O12
Molecular Weight 799.00 g/mol
Canonical SMILES CC1(C(C(CC2C1=CCC3C2(CCC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=CC=C6)O)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy