JPI
Summary
| Name: | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol |
| Formula: | C40 H80 O3 |
| Formal charge: | 0 |
| Formula weight: | 609.061 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H80O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h30-38,41-43H,11-29H2,1-10H3/t30-,31+,32-,33-,34-,35+,36+,37-,38-/m0/s1 |
| InChIKey | InChI | 1.06 | HMWJPEUVPLHAER-VMKFVPKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CCCC[C@@H](C)CCC[C@H](C)CC[C@@H]1[C@@H](C)[C@@H](O)C[C@H](O)C1(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O |
| SMILES | CACTVS | 3.385 | C[CH](CCCC[CH](C)CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@H](C([C@H](CC1O)O)(C)C)CC[C@@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CC(C(C1CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O)(C)C)O)O |
