Basic information
- Standard SMILES
CC(=O)O[C@@H]1c2nc(cs2)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C- InChIKey
USXIYWCPCGVOKF-NOENWEJRSA-N- Molecular formula
- C27H34Cl2N2O9S2
- Average molar mass
- 665.6 g/mol
- Monoisotopic mass
- 664.1082784
Overview
Hectochlorin is a cyclodepsipeptide.
Names & identifiers
- Preferred name
- Hectochlorin
- IUPAC
- [(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] acetate
Names & synonyms
HectochlorinDTXSID101045509[(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] acetate((5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo(15.2.1.16,9)henicosa-1(19),6(21),8,17(20)-tetraen-5-yl) acetateRefChem:145419DTXCID101527434426821-47-8CHEMBL505302SCHEMBL2830174CHEBI:217551CCG-257498Q15411003
Database identifiers
- PubChem CID
- 636718
- DTXSID
DTXSID101045509- ChEMBL
CHEMBL505302- ChEBI
CHEBI:217551
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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