BUF
Summary
| Name: | bufalin |
| Formula: | C24 H34 O4 |
| Formal charge: | 0 |
| Formula weight: | 386.524 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide |
| OpenEye OEToolkits | 1.7.6 | 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | QEEBRPGZBVVINN-BMPKRDENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=COC(=O)C=C5 |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=COC(=O)C=C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O |
