VD2
Summary
| Name: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1,3-DIOL |
| Synonyms: | 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3 2AM20R |
| Formula: | C27 H46 O3 |
| Formal charge: | 0 |
| Formula weight: | 418.652 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,3R,5E,7E,17beta)-17-[(1R)-5-hydroxy-1,5-dimethylhexyl]-2-methyl-9,10-secoestra-5,7-diene-1,3-diol |
| OpenEye OEToolkits | 1.5.0 | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](C)[C@H](O)C/3 |
| SMILES | CACTVS | 3.341 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1[C@@H](CC(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)C[C@H]1O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC1O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H46O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10-,21-11+/t18-,19+,22-,23+,24-,25-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | OZPNRDQPQFOURL-VJPYOZRWSA-N |
