D2V
Summary
| Name: | (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol |
| Synonyms: | Vitamin D2 Ergocalciferol; Deltalin |
| Formula: | C28 H44 O |
| Formal charge: | 0 |
| Formula weight: | 396.648 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol |
| OpenEye OEToolkits | 1.5.0 | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3CC(=C/C=C1\CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)/C(=C)CC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C |
| SMILES | CACTVS | 3.341 | CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | MECHNRXZTMCUDQ-RKHKHRCZSA-N |
