Molecules/SI-613

SI-613

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C58H79Cl2N5O351477.20 g/molCID 86278363

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Molecular Identity

SI-613

PubChem CID: 86278363

2D Structure

Properties

C₅₈H₇₉Cl₂N₅O₃₅

Molecular Formula

1477.20

Molecular Weight

g/mol

1475.3933

Exact Mass

-6.9

XLogP

Drug-like (Lipinski: < 5)

614

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

2740

Complexity

SMILES

Canonical SMILES

SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)NCCOC(=O)CC5=CC=CC=C5NC6=C(C=CC=C6Cl)Cl)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O

Isomeric SMILES

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)NCCOC(=O)CC5=CC=CC=C5NC6=C(C=CC=C6Cl)Cl)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O

Synonyms(3)

SI-613RefChem:931700SCHEMBL30080178

Data from PubChem (NCBI)

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Molecular Structure

SI-613

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Source: PubChem

Drug Network

Trials and conditions connected to SI-613

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