1R8
Summary
| Name: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one |
| Formula: | C31 H42 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.677 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[10.3.1]hexadeca-1(16),12,14-trien-5-one |
| OpenEye OEToolkits | 1.7.6 | (10S)-10-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-oxidanyl-ethyl]-9-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(Cc1cccc(c1)CCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC |
| InChI | InChI | 1.03 | InChI=1S/C31H42N2O3/c1-2-22-13-14-29-25(18-22)27(20-31(36-29)15-8-16-31)32-21-28(34)26-19-24-11-7-10-23(17-24)9-5-3-4-6-12-30(35)33-26/h7,10-11,13-14,17-18,26-28,32,34H,2-6,8-9,12,15-16,19-21H2,1H3,(H,33,35)/t26-,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | NUISAGYICVEVAE-HZFUHODCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCC(=O)N4)c5)c2c1 |
| SMILES | CACTVS | 3.370 | CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCCCCC(=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)CCCCCCC(=O)N4)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCCCC(=O)N4)O |
