(+)-naloxone   Click here for help

GtoPdb Ligand ID: 1668

Compound class: Synthetic organic
Comment: Alternative isomer of the approved drug naloxone, which is the (-)-enantiomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 70
Molecular weight 327.15
XLogP 0.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)O)O
Isomeric SMILES C=CCN1CC[C@@]23[C@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O
InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19+/m1/s1
InChI Key UZHSEJADLWPNLE-FCLVOEFKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R,4aR,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Database Links Click here for help
CAS Registry No. 65700-73-4 (source: Scifinder)
GtoPdb PubChem SID 135650685
PubChem CID 71774987
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