VQH
Summary
| Name: | [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
| Formula: | C20 H31 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 381.529 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-methanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H31NO4S/c1-19-9-7-15(25-26(21,23)24)11-13(19)3-5-16-17-6-4-14(12-22)20(17,2)10-8-18(16)19/h3,12,14-18H,4-11H2,1-2H3,(H2,21,23,24)/t14-,15+,16+,17+,18+,19+,20-/m1/s1 |
| InChIKey | InChI | 1.06 | BSUGDHVLNLTINT-IPOQXWOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](N)(=O)=O)[C@@H]1CC[C@@H]2C=O |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]1CC[CH]2C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC3C(C1CCC2C=O)CC=C4C3(CCC(C4)OS(=O)(=O)N)C |
