A1H9P
Summary
| Name: | 1,4a,25-trihydroxyvitamin D3 |
| Synonyms: | (1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol |
| Formula: | C27 H42 O4 |
| Formal charge: | 0 |
| Formula weight: | 430.62 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},4~{S},6~{E})-6-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},2~{R})-6-methyl-6-oxidanyl-hept-4-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H42O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h6,10-11,14,17,21-25,28-31H,2,7-9,12-13,15-16H2,1,3-5H3/b14-6+,19-10+,20-11+/t17-,21-,22+,23+,24+,25+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | XJSWZYAFAWQLMY-QGBWYHTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@H](O)[C@@H](O)C[C@H](O)C/3=C |
| SMILES | CACTVS | 3.385 | C[CH](CC=CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@@H]([C@H](C[C@@H](C3=C)O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C |
