6lambda6,13lambda6,16lambda6-Trithia-5,7,12,14,15,17-hexazatetracyclo[6.6.3.04,15.011,17]heptadecane 6,6,13,13,16,16-hexaoxide
Basic information
- CAS
64844-17-3- Standard SMILES
O=S1(=O)NC2CCC3NS(=O)(=O)NC4CCC(N1)N4S(=O)(=O)N23- InChIKey
XBPOYRLUVFMFID-UHFFFAOYSA-N- Molecular formula
- C8H16N6O6S3
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.02934577
Names & identifiers
- Preferred name
- 6lambda6,13lambda6,16lambda6-Trithia-5,7,12,14,15,17-hexazatetracyclo[6.6.3.04,15.011,17]heptadecane 6,6,13,13,16,16-hexaoxide
- IUPAC
- 6λ6,13λ6,16λ6-trithia-5,7,12,14,15,17-hexazatetracyclo[6.6.3.04,15.011,17]heptadecane 6,6,13,13,16,16-hexaoxide
Names & synonyms
NSC32159664844-17-3NSC-321596[?] hexaoxideCHEMBL1985384DTXSID90317896NCI60_002789Octahydro-1H,11H-1,9-(epiminothioimino)-5lambda~6~,11lambda~6~-dipyrrolo[1,2-b:2',1'-g][1,5,2,4,6,8]dithiatetrazocine-5,5,11,11,14,14(6H)-hexoneOctahydro-1H,6H-1,9-(epiminothioimino)dipyrrolo[1,2-b:2',1'-g][1,5,2,4,6,8]dithiatetrazocine 5,5,11,11,14,14-hexaoxide
Database identifiers
- CAS
64844-17-3- PubChem CID
- 331208
- DTXSID
DTXSID90317896- ChEMBL
CHEMBL1985384
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 719
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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