Basic information
- CAS
66185-10-2- Standard SMILES
CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4c(I)c(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
ULRFHYACXBHNNC-UHFFFAOYSA-N- Molecular formula
- C39H53IN10O14S
- Average molar mass
- 1,044.9 g/mol
- Monoisotopic mass
- 1,044.25082
Names & identifiers
- Preferred name
- alpha-Amanitin, 4-(6-hydroxy-7-iodo-2-mercapto-L-tryptophan)-
- IUPAC
- 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-23-iodo-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-4-yl]acetamide
Names & synonyms
alpha-Amanitin, 4-(6-hydroxy-7-iodo-2-mercapto-L-tryptophan)-66185-10-2
Database identifiers
- CAS
66185-10-2- PubChem CID
- 181785
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 400 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,880
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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