Bimosiamose
2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
Molecular Identity
Bimosiamose
2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
PubChem CID: 9811353
2D Structure
Properties
C46H54O16
Molecular Formula
862.90
Molecular Weight
g/mol
862.3412
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
273
TPSA
May have limited oral absorption
10
H-Bond Donors
16
H-Bond Acceptors
1270
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=CC(=C1)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=CC(=C5)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O)CC(=O)OIsomeric SMILES
SMILES: C1=CC(=CC(=C1)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=CC(=C5)CC(=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC(=O)OSynonyms(20)
Bimosiamose187269-40-5bimosiamosaDTXSID804878397B5KCW80W2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acidDTXCID4028709TBC12691,6-Bis(3-(3-carboxymethylphenyl)-4-(2-alpha-D-mannopyranosyloxy)phenyl)hexanebimosiamosum2-(3-(5-(6-(3-(3-(carboxymethyl)phenyl)-4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)hexyl)-2-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)phenyl)acetic acidRefChem:119828TBC-1269Bimosiamose [INN]TBC 1269
Data from PubChem (NCBI)
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