VRI
Summary
| Name: | [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| Formula: | C21 H35 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 397.572 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H35NO4S/c1-13(23)17-6-7-18-16-5-4-14-12-15(26-27(22,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H2,22,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | TULYOJHBEVGAOD-SYBPFIFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)N)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)N)C)C |
