Imacidin C
Basic information
- CAS
72509-89-8- Standard SMILES
CC(C)CCCCCCCC(O)CC(=O)NC(CS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)OC1C- InChIKey
MGLOHMZSHYDHJO-UHFFFAOYSA-N- Molecular formula
- C56H92N14O18S
- Average molar mass
- 1,281.5 g/mol
- Monoisotopic mass
- 1,280.64347331
Overview
NSC356891 has been reported in Streptomyces olivaceus with data available.
Names & identifiers
- Preferred name
- Imacidin C
- IUPAC
- 3-[[1-[[4-[[1-[[1-[[3,12-bis(1-hydroxyethyl)-9-(1H-imidazol-5-ylmethyl)-6,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[(3-hydroxy-11-methyldodecanoyl)amino]-3-oxopropane-1-sulfonic acid
- English name
- N-[[(R)-3-Hydroxy-11-methyl-1-oxododecyl]-L-cysteyl-L-Leu-(4-amino*butyryl)-L-His-L-Ala-]cyclo[L-aThr*-L-Thr-L-His-D-Ala-D-aThr-]
- Molecular formula
- C56H92N14O18S
- Molecular weight
- 1281.48
Names & synonyms
NSC35689172509-89-8IMACIDIN CCHEMBL1991459DTXSID50331053NSC-356891N-(3-Hydroxy-11-methyldodecanoyl)-3-sulfoalanyl-N-(4-{[1-{[1-({3,12-bis(1-hydroxyethyl)-9-[(1H-imidazol-5-yl)methyl]-6,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl}amino)-1-oxopropan-2-yl]amino}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino}-4-oxobutyl)leucinamideImacidin C (9CI)N-[[(R)-3-Hydroxy-11-methyl-1-oxododecyl]-L-cysteyl-L-Leu-(4-amino*butyryl)-L-His-L-Ala-]cyclo[L-aThr*-L-Thr-L-His-D-Ala-D-aThr-]
Database identifiers
- CAS
72509-89-8- PubChem CID
- 434769
- DTXSID
DTXSID50331053- ChEMBL
CHEMBL1991459
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 498 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 33
- Heavy atoms
- 89
- Formal charge
- 0
- Complexity
- 2,490
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 1.06 · 1.06±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…