Basic information
- CAS
79513-36-3- Standard SMILES
CCCCCCOc1ccc2c3c([nH]c2c1)S(=O)CC1NC(=O)CNC(=O)C(C(C)CC)NC(=O)CNC(=O)C(C3)NC(=O)C(C(C)C(O)CO)NC(=O)C2CC(O)CN2C(=O)C(CC(N)=O)NC1=O- InChIKey
VSDIMBBVKYCAJV-UHFFFAOYSA-N- Molecular formula
- C45H66N10O14S
- Average molar mass
- 1,003.1 g/mol
- Monoisotopic mass
- 1,002.44806799
Names & identifiers
- Preferred name
- alpha-Amanitin, 4-(6-(hexyloxy)-2-mercapto-L-tryptophan)-
- IUPAC
- 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-22-hexoxy-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-4-yl]acetamide
Names & synonyms
alpha-Amanitin, 4-(6-(hexyloxy)-2-mercapto-L-tryptophan)-79513-36-3
Database identifiers
- CAS
79513-36-3- PubChem CID
- 190047
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 13
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 1,950
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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