P4S
Summary
| Name: | (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide |
| Formula: | C24 H32 O5 |
| Formal charge: | 0 |
| Formula weight: | 400.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | JMNQTHQLNRILMH-OBBGIPBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6 |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O |
