1QT

(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

Created: 2013-04-30
Last modified:  2013-07-10

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count3
Bond Count85
Aromatic Bond Count12
2D diagram of 1QT
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Chemical Component Summary

Name(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
Systematic Name (OpenEye OEToolkits)(11S)-11-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-oxidanyl-ethyl]-10-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-9-one
FormulaC32 H44 N2 O3
Molecular Weight504.703
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2NC(Cc1cccc(c1)CCCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC
SMILESCACTVS3.370CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1
SMILESOpenEye OEToolkits1.7.6CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCCCCC(=O)N4)O
Canonical SMILESCACTVS3.370 CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1
Canonical SMILESOpenEye OEToolkits1.7.6 CCc1ccc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5cccc(c5)CCCCCCCC(=O)N4)O
InChIInChI1.03 InChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1
InChIKeyInChI1.03 QPAQZVPVDCXNCF-YTCPBCGMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2407345
PubChem 71598542
ChEMBL CHEMBL2407345