Friulimicin B
(2S)-2-[(3S,4S,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
Molecular Identity
Friulimicin B
(2S)-2-[(3S,4S,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
PubChem CID: 56842195
2D Structure
Properties
C59H94N14O19
Molecular Formula
1303.50
Molecular Weight
g/mol
1302.6820
Exact Mass
Da
-3
XLogP
Drug-like (Lipinski: < 5)
513
TPSA
May have limited oral absorption
15
H-Bond Donors
20
H-Bond Acceptors
2730
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)CC=CCCCCCCCC(C)CIsomeric SMILES
SMILES: C[C@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)C/C=C\CCCCCCCC(C)CSynonyms(13)
Friulimicin BFriulimycin B239802-15-4AYO43961I1DTXSID801028207(2S)-2-[(3S,4S,7S,13S,16R,22S,28S,31S,34R)-16-[(1R)-1-aminoethyl]-3-[[(2S)-4-amino-2-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid(2S)-2-((3S,4S,7S,13S,16R,22S,28S,31S,34R)-16-((1R)-1-aminoethyl)-3-(((2S)-4-amino-2-(((Z)-12-methyltridec-3-enoyl)amino)-4-oxobutanoyl)amino)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo(32.4.0.07,11)octatriacontan-31-yl)propanoic acidRefChem:600398DTXCID201513789A 1437 deltaUNII-AYO43961I1friulimicinDB06087
Data from PubChem (NCBI)
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Trials and conditions connected to Friulimicin B
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