A8W
Summary
| Name: | Pregnenolone sulfate |
| Synonyms: | pregn-5-en-3beta-ol-20-one-3beta-sulfate |
| Formula: | C21 H32 O5 S |
| Formal charge: | 0 |
| Formula weight: | 396.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | DIJBBUIOWGGQOP-QGVNFLHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C |
