MCZ
Summary
| Name: | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol |
| Synonyms: | Maxacalcitol |
| Formula: | C26 H42 O4 |
| Formal charge: | 0 |
| Formula weight: | 418.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol |
| OpenEye OEToolkits | 1.7.2 | (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methyl-3-oxidanyl-butoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(OCCC(O)(C)C)C)CCC12)CC(O)C3 |
| InChI | InChI | 1.03 | InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | DTXXSJZBSTYZKE-ZDQKKZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.370 | C[CH](OCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O |
