Basic information
- CAS
79101-55-6- Standard SMILES
COc1cc2cc(c1Cl)N1CCC(C)(O)C(=O)NC(C)C(=O)OC(CC1=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C\C=C(\C)C2OC- InChIKey
HJMFGZLTPOZCFX-KLGURBLHSA-N- Molecular formula
- C36H48ClN3O12
- Average molar mass
- 750.2 g/mol
- Monoisotopic mass
- 749.2926517
Names & identifiers
- Preferred name
- Treflorine
- IUPAC
- (12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone
Names & synonyms
TreflorineDTXSID8042044979101-55-6(12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo(20.8.2.16,10.117,21.02,4)tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone(12Z,14Z)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetroneRefChem:190712DTXCID30371295NSC348701TREFLORINE B820915K104NSC-348701(7Z,9Z)-1~6~-Chloro-2~10~,5~4~-dihydroxy-1~5~,6,11-trimethoxy-2~7~,2~10~,3~2~,4,10-pentamethyl-2~5~-oxa-2~1~,2~8~-diaza-5(6,4)-[1,3]oxazinana-3(2,3)-oxirana-2(1,4)-cyclododecana-1(1,3)-benzenacycloundecaphane-7,9-diene-2~2~,2~6~,2~9~,5~2~-tetrone
Database identifiers
- CAS
79101-55-6- PubChem CID
- 5477698
- DTXSID
DTXSID80420449- ChEMBL
CHEMBL498993
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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