Y4B
Summary
| Name: | allopregnanolone |
| Synonyms: | 3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one Brexanolone |
| Formula: | C21 H34 O2 |
| Formal charge: | 0 |
| Formula weight: | 318.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C |
| InChI | InChI | 1.06 | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | AURFZBICLPNKBZ-SYBPFIFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.385 | CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| 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)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
