N1V
Summary
| Name: | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate |
| Formula: | C28 H35 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 465.647 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate |
| OpenEye OEToolkits | 2.0.7 | [(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] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)\C(=C)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | TUITYPXKFZGOFR-NSVAZKTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C(C2(CCC(C2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4 |
