HVF
Summary
| Name: | Equisetin |
| Synonyms: | (2R)-4-[[(1S,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2H-pyrrol-5-one |
| Formula: | C22 H31 N O4 |
| Formal charge: | 0 |
| Formula weight: | 373.486 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-4-[[(1~{S},4~{a}~{S},6~{R},8~{a}~{R})-1,6-dimethyl-2-[(~{E})-prop-1-enyl]-4~{a},5,6,7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-yl]carbonyl]-2-(hydroxymethyl)-1-methyl-3-oxidanyl-2~{H}-pyrrol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24-25H,7,10-12H2,1-4H3/b6-5+/t13-,14-,15+,16-,17-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | YHKYFYCSTJGMID-OIKIKICYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C3=C(O)[C@@H](CO)N(C)C3=O |
| SMILES | CACTVS | 3.385 | CC=C[CH]1C=C[CH]2C[CH](C)CC[CH]2[C]1(C)C(=O)C3=C(O)[CH](CO)N(C)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C([C@H](N(C3=O)C)CO)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC1C=CC2CC(CCC2C1(C)C(=O)C3=C(C(N(C3=O)C)CO)O)C |
