Basic information
- CAS
31112-66-0- Standard SMILES
C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1- InChIKey
UZOOIPXOYYJULJ-RHLLTPQKSA-N- Molecular formula
- C27H29NO4S
- Average molar mass
- 463.6 g/mol
Overview
structure
Names & identifiers
- Preferred name
- Compound 18
- IUPAC
- (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Names & synonyms
RefChem:578579(2S,3R)-3-(4-hydroxyphenyl)-2-(4-((2S)-2-(pyrrolidin-1-yl)propoxy)phenyl)-2,3-dihydro-1,4-benzoxathiin-6-olCompound 18N-(3-Acetamido-5-N-methylacetamido-2,4,6-triiodobenzoyl)-2-amino-2-deoxy-D-glucitol(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OLCHEMBL1803001xp9AIJSCHEMBL2929789UZOOIPXOYYJULJ-RHLLTPQKSA-NBDBM50157156DB02715
Show more names
NS00070627Q27457284(2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-2-pyrrolidin-1-yl-propoxy)-phenyl]-2,3-dihydro-benzo[1,4]oxathiin-6-ol(2S,3R)-3-(4-hydroxyphenyl)-2-(4-((S)-2-(pyrrolidin-1-yl)propoxy)phenyl)-2,3-dihydrobenzo[b][1,4]oxathiin-6-ol(2S,3R)-3-(4hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
Database identifiers
- CAS
31112-66-0- PubChem CID
- 449208
- ChEMBL
CHEMBL180300
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 601
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
1 records
Compound notes
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