BIAdb Atropine 1256

BIAdb Atropine 1256
Systematic (IUPAC) name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]3-hydroxy-2-phenylpropanoate; sulfuric acid; hydrate
Identifiers
CAS number	?
ATC code	?
PubChem	656678
Chemical data
Formula	C₃₄H₅₀N₂O₁₁S
Mol. mass	694.8326
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

Atropa belladonna

Antimuscarinic

*Molecular Weight

694.8326

*Exact Mass

694.313531

*Molecular Formula

C₃₄H₅₀N₂O₁₁S

*IUPAC NAME

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]3-hydroxy-2-phenylpropanoate; sulfuric acid; hydrate

*Canonical Smiles

CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O

*Isomeric Smiles

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O

*XLogP

N/A

*Hydrogen bond donor

5

*Hydrogen bond acceptor

13

*Rotational Bond Count

10

*Topological Polar Surface Area

175