Basic information
- CAS
5854-98-8- Standard SMILES
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)NC(C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O- InChIKey
CQLCVUOURZVYSE-FUXMXFBNSA-N- Molecular formula
- C53H100N16O13
- Average molar mass
- 1,169.5 g/mol
- Monoisotopic mass
- 1,168.76557731
Overview
Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) has been reported in Palicourea condensata with data available.
Names & identifiers
- Preferred name
- Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)
- IUPAC
- N-[(2S)-4-amino-1-[[(3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Names & synonyms
RefChem:1100655Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)N-((2S)-4-amino-1-(((3R)-1-(((2S)-4-amino-1-oxo-1-(((3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl)amino)butan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)-6-methyloctanamide
Database identifiers
- CAS
5854-98-8- PubChem CID
- 65155
Properties
Computed structural properties
- XLogP
- -2.8
- Topological polar surface area
- 491 Ų
- Hydrogen bond donors
- 18
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 29
- Heavy atoms
- 82
- Formal charge
- 0
- Complexity
- 2,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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