8L6
Summary
| Name: | Physachenolide C |
| Formula: | C30 H42 O9 |
| Formal charge: | 0 |
| Formula weight: | 546.649 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (22S)-14,17,20-trihydroxy-1,26-dioxo-5beta,6beta,9beta,17alpha-5,6:22,26-diepoxyergost-24-en-18-yl acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC=1CC(OC(=O)C=1C)C(C)(O)C1(O)CCC2(O)C3CC4OC44CCCC(=O)C4(C)C3CCC12COC(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H42O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h19-20,22-23,34-36H,6-15H2,1-5H3/t19-,20+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | PLMVDZBEQUQDAZ-NWMHWCAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@@H]6CC(=C(C)C(=O)O6)C |
| SMILES | CACTVS | 3.385 | CC(=O)OC[C]12CC[CH]3[CH](C[CH]4O[C]45CCCC(=O)[C]35C)[C]1(O)CC[C]2(O)[C](C)(O)[CH]6CC(=C(C)C(=O)O6)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)O[C@@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CCC6)C)O5)COC(=O)C)O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)CCC6)C)O5)COC(=O)C)O)O)O)C |
