1R6

(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione

Created: 2013-05-03
Last modified:  2013-07-03

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count4
Bond Count87
Aromatic Bond Count12
2D diagram of 1R6
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Chemical Component Summary

Name(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
Systematic Name (OpenEye OEToolkits)n/a
FormulaC34 H41 N3 O4
Molecular Weight555.707
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C=CC3=CN1CCCCc2cccc(c2)CC(NC3=O)C(O)CNC4c6c(OC5(C4)CCC5)ccc(c6)CC
SMILESCACTVS3.370CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCC[N]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
SMILESOpenEye OEToolkits1.7.6CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCN6C=C(C=CC6=O)C(=O)N4)O
Canonical SMILESCACTVS3.370 CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCC[N@@]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
Canonical SMILESOpenEye OEToolkits1.7.6 CCc1ccc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5cccc(c5)CCCCN6C=C(C=CC6=O)C(=O)N4)O
InChIInChI1.03 InChI=1S/C34H41N3O4/c1-2-23-10-12-31-27(18-23)29(20-34(41-31)14-6-15-34)35-21-30(38)28-19-25-9-5-8-24(17-25)7-3-4-16-37-22-26(33(40)36-28)11-13-32(37)39/h5,8-13,17-18,22,28-30,35,38H,2-4,6-7,14-16,19-21H2,1H3,(H,36,40)/t28-,29-,30+/m0/s1
InChIKeyInChI1.03 LCSGKLXXIKDHLA-OIFRRMEBSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2407488
PubChem 71581445
ChEMBL CHEMBL2407488