N27
Summary
| Name: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide |
| Formula: | C30 H37 N O |
| Formal charge: | 0 |
| Formula weight: | 427.621 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=C(\C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | JPBGUPBXHQIWOB-XEVVZDEMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](NC(C)=O)[C@@H]3C1)C(=C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](NC(C)=O)[CH]3C1)C(=C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4 |
