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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP034650

[(2S,3R,4R,5R,6S)-5-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-2-[[(1R,3S,5S,6S,7R,8R,20R,22R,24R,25S,29S)-7-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5,24,27,27-tetramethyl-10-oxo-20-pentyl-2,4,9,21,23,26,28-heptaoxatetracyclo[20.7.0.03,8.025,29]nonacosan-6-yl]oxy]-6-methyloxan-3-yl] dodecanoate

Formula: C78H124O25  |  Mol. Weight: 1461.80 g/mol

IUPAC: [(2S,3R,4R,5R,6S)-5-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-2-[[(1R,3S,5S,6S,7R,8R,20R,22R,24R,25S,29S)-7-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5,24,27,27-tetramethyl-10-oxo-20-pentyl-2,4,9,21,23,26,28-heptaoxatetracyclo[20.7.0.03,8.025,29]nonacosan-6-yl]oxy]-6-methyloxan-3-yl] dodecanoate

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Overview

Molecular Formula C78H124O25
Molecular Weight 1461.80 g/mol
Canonical SMILES CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC4C(C(C(C(O4)C)OC(=O)C(C)CC)O)OC(=O)C=CC5=CC=CC=C5)OC(=O)CCCCCCCCCC(OC6C(O3)C7C(C(O6)C)OC(O7)(C)C)CCCCC)C)C)OC8C9C(C(C(O8)C)O)OC(O9)(C)C)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy