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Basic information
- CAS
101246-68-8- Standard SMILES
CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C- InChIKey
RRGMXBQMCUKRLH-CTNGQTDRSA-N- Molecular formula
- C21H33N3O2
- Average molar mass
- 359.5 g/mol
- Monoisotopic mass
- 359.2572773
Names & identifiers
- Preferred name
- Eptastigmine
- IUPAC
- [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate
- English name
- Eptastigmine
- Molecular formula
- C21H33N3O2
- Molecular weight
- 359.51
Names & synonyms
EptastigmineEptastigminaheptastigmineEptastigminumN-Demethyl-N-heptylphysostigmineHeptylphysostigmine101246-68-8Physostigmine heptyl6PZZ52D76QDTXSID801317905heptyl-physostigmineheptyl physostigmine
Show more names
L-693487Heptylcarbamic acid [(3aS,8aα)-1,2,3,3a,8,8a-hexahydro-1,3aα,8-trimethylpyrrolo[2,3-b]indol-5-yl] esterCarbamic acid, N-heptyl-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl ester
RefChem:921076DTXCID001747700pyrrolo(2,3-b)indol-5-ol-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl heptylcarbamate esterEptastigmine [INN](-)-HeptylphysostigmineEptastigminum [INN-Latin]Eptastigmina [INN-Spanish]UNII-6PZZ52D76Q
Database identifiers
- CAS
101246-68-8- PubChem CID
- 65872
- DTXSID
DTXSID801317905- ChEMBL
CHEMBL433041- UNII
- 6PZZ52D76Q
- Nikkaji
- J134.046H
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 486
Physicochemical properties
- Melting point
- 60 · 60-64°
- Boiling point
- 491.72 °C · 491.72°C (rough estimate)
- Density
- 1.0895 · 1.0895 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- pka
- 12.29 · 12.29±0.46(Predicted)
- FDA UNII
- 6 PZZ52D76Q · 6PZZ52D76Q
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs that inhibit cholinesterases. The neurotransmitter ACETYLCHOLINE is rapidly hydrolyzed, and thereby inactivated, by cholinesterases. When cholinesterases are inhibited, the action of endogenously released acetylcholine at cholinergic synapses is potentiated. Cholinesterase inhibitors are widely used clinically for their potentiation of cholinergic inputs to the gastrointestinal tract and urinary bladder, the eye, and skeletal muscles; they are also used for their effects on the heart and the central nervous system.
Suppliers3 total
LGM Pharma1-(800)-881-8210 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
1 records
Compound notes
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