Brontisol
Basic information
- CAS
2169-75-7- Standard SMILES
CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
CHQGYMXXKZPWOI-UHFFFAOYSA-N- Molecular formula
- C29H35NO8
- Average molar mass
- 525.6 g/mol
- Monoisotopic mass
- 525.23626707
Names & identifiers
- Preferred name
- Brontisol
- IUPAC
- 2-hydroxypropane-1,2,3-tricarboxylic acid;8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane
Names & synonyms
Brontisol2169-75-7Brontin (Porontine)Deptropine dihydrogen citrateBrontinElarginElargylSU-Brontine2-hydroxypropane-1,2,3-tricarboxylic acid;8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octaneDeptropine citrate CRSSCHEMBL1650059CHQGYMXXKZPWOI-UHFFFAOYSA-N
Show more names
HMS1571K07HMS3372H06(1R,3r,5S)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane dihydrogen citrateNSC169431B. S. 6987D07790WLN: L C676&T&J BO- GT56 A ANTJ A13-.alpha.-[(10,d]cyclohepten-5-yl)oxy]tropan dihydrogen citrate
Database identifiers
- CAS
2169-75-7- PubChem CID
- 16575
- EC Number
- 218-516-1
Properties
Computed structural properties
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 654
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Related reactions
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Compound notes
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