1QT
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 |
Formula: | C32 H44 N2 O3 |
Formal charge: | 0 |
Formula weight: | 504.703 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (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 |
OpenEye OEToolkits | 1.7.6 | (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 |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2NC(Cc1cccc(c1)CCCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | QPAQZVPVDCXNCF-YTCPBCGMSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1 |
SMILES | CACTVS | 3.370 | CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1ccc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5cccc(c5)CCCCCCCC(=O)N4)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCCCCC(=O)N4)O |