diprenorphine   Click here for help

GtoPdb Ligand ID: 1617

Compound class: Synthetic organic
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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 4
Topological polar surface area 62.16
Molecular weight 425.26
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC12CCC3(CC1C(O)(C)C)C14C2Oc2c4c(CC3N(CC1)CC1CC1)ccc2O
Isomeric SMILES CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
InChI Key OIJXLIIMXHRJJH-KNLIIKEYSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
2639 diprenorphine
Database Links Click here for help
BindingDB Ligand 21865
CAS Registry No. 14357-78-9 (source: Scifinder)
ChEBI CHEBI:4650
ChEMBL Ligand CHEMBL281786
DrugBank Ligand DB01548
GtoPdb PubChem SID 135650194
PubChem CID 443408
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Wikipedia Diprenorphine

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Tocris
Diprenorphine
Cat. No. 2965