EJ4

(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol

Created: 2012-04-13
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count4
Bond Count64
Aromatic Bond Count16
2D diagram of EJ4
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Chemical Component Summary

Name(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol
SynonymsNaltrindole
Systematic Name (OpenEye OEToolkits)n/a
FormulaC26 H26 N2 O3
Molecular Weight414.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Oc4c3OC7c2c(c1ccccc1n2)CC6(O)C5N(CCC67c3c(cc4)C5)CC8CC8
SMILESCACTVS3.370Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7ccccc7c6C[C]35O)CC8CC8
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c3c([nH]2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
Canonical SMILESCACTVS3.370 Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6[nH]c7ccccc7c6C[C@@]35O)CC8CC8
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)c3c([nH]2)[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
InChIInChI1.03 InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
InChIKeyInChI1.03 WIYUZYBFCWCCQJ-IFKAHUTRSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL567175
PubChem 5497186
ChEMBL CHEMBL567175
ChEBI CHEBI:81528
CCDC/CSD VONXUU