A1AT1
Summary
| Name: | (1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione |
| Synonyms: | menaquinone-4 epoxide |
| Formula: | C31 H40 O3 |
| Formal charge: | 0 |
| Formula weight: | 460.648 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione |
| OpenEye OEToolkits | 2.0.7 | (1~{a}~{S},7~{a}~{R})-7~{a}-methyl-1~{a}-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphtho[2,3-b]oxirene-2,7-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CCC(\C)=C\CC12OC2(C)C(=O)c2ccccc2C1=O |
| InChI | InChI | 1.06 | InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+/t30-,31+/m0/s1 |
| InChIKey | InChI | 1.06 | TUZHANAISKEZFG-YNKDMHFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C\C[C@]12O[C@@]1(C)C(=O)c3ccccc3C2=O |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C]12O[C]1(C)C(=O)c3ccccc3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C[C@@]12C(=O)c3ccccc3C(=O)[C@@]1(O2)C)/C)/C)/C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCCC(=CCCC(=CCCC(=CCC12C(=O)c3ccccc3C(=O)C1(O2)C)C)C)C)C |
