M4Y
Summary
| Name: | parthenolide |
| Synonyms: | (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one |
| Formula: | C15 H20 O3 |
| Formal charge: | 0 |
| Formula weight: | 248.317 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},4~{R},7~{E},11~{S})-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-13-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=C)\C(=O)OC2C3C(C)(CCC=C(C)CCC12)O3 |
| InChI | InChI | 1.03 | InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | KTEXNACQROZXEV-PVLRGYAZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 |
| SMILES | CACTVS | 3.385 | CC1=CCC[C]2(C)O[CH]2[CH]3OC(=O)C(=C)[CH]3CC1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C |
