Basic information
- CAS
73984-55-1- Standard SMILES
CCCCCCCC(O)CC(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O- InChIKey
RANVOWKPCZCMQC-DLVYLVOFSA-N- Molecular formula
- C47H88N12O11
- Average molar mass
- 997.3 g/mol
- Monoisotopic mass
- 996.66955167
Names & identifiers
- Preferred name
- CID 101283535
- IUPAC
- 3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]decanamide
- English name
- N2-[N-(3-Hydroxy-1-oxodecyl)-D-Ser-]cyclo[L-DAB*-L-DAB-D-Leu-L-Leu-L-DAB-L-DAB-L-Leu-]
- Molecular formula
- C47H88N12O11
- Molecular weight
- 997.28
Names & synonyms
Octapeptin D3Octapeptin D3 (9CI)N2-[N-(3-Hydroxy-1-oxodecyl)-D-Ser-]cyclo[L-DAB*-L-DAB-D-Leu-L-Leu-L-DAB-L-DAB-L-Leu-]
Database identifiers
- CAS
73984-55-1- PubChem CID
- 101283535
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 380 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 24
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 1,670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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