Basic information
- CAS
138531-93-8- Standard SMILES
CCCCCCCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C(=O)NC(CO)CC(C)C)C(C)CC- InChIKey
HRXYGBMVQRBNBS-CKFFZNTQSA-N- Molecular formula
- C52H95N11O12
- Average molar mass
- 1,066.4 g/mol
- Monoisotopic mass
- 1,065.71616751
Overview
Trichogin A IV has been reported in Trichoderma longibrachiatum with data available.
Names & identifiers
- Preferred name
- octanoyl-Aib-Gly-DL-Leu-Aib-Gly-Gly-DL-Leu-Aib-Gly-DL-xiIle-DL-Leu-ol
- IUPAC
- N-[1-[[2-[[1-[[1-[[2-[[2-[[1-[[1-[[2-[[1-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]octanamide
- English name
- trichogin A IV
- Molecular formula
- C52H95N11O12
- Molecular weight
- 1066.38
Names & synonyms
CHEMBL1994061SCHEMBL29355327NSC717182NSC-717182NCI60_040497trichogin A IVL-Isoleucinamide, 2-methyl-N-(1-oxooctyl)alanylglycyl-L-leucyl-2-methylalanylglycylglycyl-L-leucyl-2-methylalanylglycyl-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-
Database identifiers
- CAS
138531-93-8- PubChem CID
- 197387
- ChEMBL
CHEMBL1994061
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 340 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 36
- Heavy atoms
- 75
- Formal charge
- 0
- Complexity
- 1,920
Physicochemical properties
- Boiling point
- 1363.7 · 1363.7±65.0 °C(Predicted)
- Density
- 1.119 · 1.119±0.06 g/cm3(Predicted)
- pka
- 13.03 · 13.03±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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