QY4
Summary
| Name: | N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide |
| Formula: | C28 H39 N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 481.693 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},3~{a}~{R},6~{a}~{S})-5-hexyl-6~{a}-[[methyl(phenyl)amino]methyl]-6-phenyl-3-(sulfamoylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pentalene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C21(CCC(C1CC(CCCCCC)=C2c3ccccc3)NS(N)(=O)=O)CN(C)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | HMKCOKHJISOEPL-NSVAZKTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)CN(C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)CN(C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4 |
