alpha-Amanitin, 4-(6-((5-carboxypentyl)oxy)-2-mercapto-L-tryptophan)-
Basic information
- CAS
79513-29-4- Standard SMILES
CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(OCCCCCC(=O)O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2- InChIKey
SXZMKSPNAQADIQ-UHFFFAOYSA-N- Molecular formula
- C45H64N10O16S
- Average molar mass
- 1,033.1 g/mol
- Monoisotopic mass
- 1,032.42224717
Names & identifiers
- Preferred name
- alpha-Amanitin, 4-(6-((5-carboxypentyl)oxy)-2-mercapto-L-tryptophan)-
- IUPAC
- 6-[[4-(2-amino-2-oxoethyl)-34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexanoic acid
Names & synonyms
alpha-Amanitin, 4-(6-((5-carboxypentyl)oxy)-2-mercapto-L-tryptophan)-79513-29-4
Database identifiers
- CAS
79513-29-4- PubChem CID
- 187019
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 14
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 2,050
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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