Tallysomycin A
Basic information
- CAS
65057-90-1- Standard SMILES
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)CC(=O)NC(C(=O)NC(OC1OC(C)C(N)C(O)C1O)C(O)c1nc(-c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1- InChIKey
VUPBDWQPEOWRQP-UHFFFAOYSA-N- Molecular formula
- C68H110N22O27S2
- Average molar mass
- 1,731.9 g/mol
- Monoisotopic mass
- 1,730.7352187
Overview
Tallysomycin A is a glycopeptide.
Names & identifiers
- Preferred name
- Tallysomycin A
- IUPAC
- [2-[2-[3-[[5-[[1-[[2-[4-[4-[[4-amino-6-[3-(4-aminobutylamino)propylamino]-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
- English name
- Talisomycin
- Molecular formula
- C68H110N22O27S2
- Molecular weight
- 1731.87
Names & synonyms
Tallysomycin ARefChem:932529(2-(2-(3-((5-((1-((2-(4-(4-((4-amino-6-(3-(4-aminobutylamino)propylamino)-6-oxohexyl)carbamoyl)-1,3-thiazol-2-yl)-1,3-thiazol-2-yl)-1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxyethyl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-hydroxy-5-oxopentan-2-yl)amino)-2-((6-amino-2-(3-amino-1-((2,3-diamino-3-oxopropyl)amino)-3-oxopropyl)-5-methylpyrimidine-4-carbonyl)amino)-1-(1H-imidazol-5-yl)-3-oxopropoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl) carbamateorb3141804SCHEMBL29384745CHEBI:222192NSC279496TN11404Bu-2231ATalisomycinTalisomycin AAntibiotic BU-2231A
Show more names
N1-[4-Amino-5-[[3-[(4-aminobutyl)amino]propyl]carbamoyl]pentyl]-13-[(4-amino-4,6-dideoxy-α-L-talopyranosyl)oxy]-19-demethyl-12-hydroxybleomycinamideBleomycinamide, N1-[4-amino-6-[[3-[(4-aminobutyl)amino]propyl]amino]-6-oxohexyl]-13-[(4-amino-4,6-dideoxy-α-L-talopyranosyl)oxy]-19-demethyl-12-hydroxy-
Properties
Computed structural properties
- XLogP
- -13.3
- Topological polar surface area
- 882 Ų
- Hydrogen bond donors
- 28
- Hydrogen bond acceptors
- 41
- Rotatable bonds
- 48
- Heavy atoms
- 119
- Formal charge
- 0
- Complexity
- 3,240
Physicochemical properties
- alpha
- 23 · D23 -21° (c = 0.5 in water)
- Density
- 1.2971 · 1.2971 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- FDA UNII
- 6 W58M21O7 · F6W58M21O7
- Toxicity
- 50 s.c · LD50 s.c. in mice: 28 mg/kg (US 4051237)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 s.c. in mice: 28 mg/kg (US 4051237)
Chemistry & industry
Applications
UsesAntineoplastic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…