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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038565

methyl (1S,2R,18R,19S,22S,34R,37S,40R,52S)-22-amino-2-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-64-[(2S,3S,4R,5R,6R)-3-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-18,21,26,31,35,38,44,49,54,56,59-undecahydroxy-30-methyl-47-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58-heptacosaene-52-carboxylate

Formula: C95H110N8O44  |  Mol. Weight: 2067.90 g/mol

IUPAC: methyl (1S,2R,18R,19S,22S,34R,37S,40R,52S)-22-amino-2-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-64-[(2S,3S,4R,5R,6R)-3-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-18,21,26,31,35,38,44,49,54,56,59-undecahydroxy-30-methyl-47-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58-heptacosaene-52-carboxylate

3D View Find Similar

Overview

Molecular Formula C95H110N8O44
Molecular Weight 2067.90 g/mol
Canonical SMILES CC1C(C(CC(O1)OC2C3C(=NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=N3)O)N=C(C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1COC(C(C1O)O)O)OC1=CC=C(C=C1)C(C1C(=NC(C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=N1)O)N)O)C)O)C(=N7)O)O)O)O)O)C(=O)OC)O)N)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy