naloxonazine   Click here for help

GtoPdb Ligand ID: 1677

Synonyms: NSC 612113
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 130.58
Molecular weight 650.31
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCN1CCC23C4(C1Cc1c3c(OC2C(=NN=C2CCC3(C56C2Oc2c6c(CC3N(CC5)CC=C)ccc2O)O)CC4)c(cc1)O)O
Isomeric SMILES C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N\N=C/2\CC[C@@]3([C@@]56[C@H]2Oc2c6c(C[C@H]3N(CC5)CC=C)ccc2O)O)/CC4)c(cc1)O)O
InChI InChI=1S/C38H42N4O6/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2/h3-8,27-28,33-34,43-46H,1-2,9-20H2/b39-23-,40-24-/t27-,28-,33+,34+,35+,36+,37-,38-/m1/s1
InChI Key AJPSBXJNFJCCBI-HNJBNLCWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,5R,13R,14Z,17S)-14-{2-[(1S,5R,13R,14Z,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ylidene]hydrazin-1-ylidene}-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol
Synonyms Click here for help
NSC 612113
Database Links Click here for help
CAS Registry No. 82824-01-9 (source: Scifinder)
GtoPdb PubChem SID 135650683
PubChem CID 9576413
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Wikipedia Naloxonazine