UYO
Summary
| Name: | (1S,3R,5Z,7E,13xi)-25-nitro-9,10-secocholesta-5,7,10-triene-1,3-diol |
| Synonyms: | 25-nitro derivative of 1,25D3 |
| Formula: | C27 H43 N O4 |
| Formal charge: | 0 |
| Formula weight: | 445.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,3R,5Z,7E,13xi)-25-nitro-9,10-secocholesta-5,7,10-triene-1,3-diol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-nitro-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C=C1C(/CC(O)CC1O)=C\C=C1/CCCC2(C)C(CCC12)C(C)CCCC(C)(C)[N+]([O-])=O |
| InChI | InChI | 1.06 | InChI=1S/C27H43NO4/c1-18(8-6-14-26(3,4)28(31)32)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | SSROHWHVGDBOBJ-NKMMMXOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCC(C)(C)[N+]([O-])=O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C |
| SMILES | CACTVS | 3.385 | C[CH](CCCC(C)(C)[N+]([O-])=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](CCCC(C)(C)[N+](=O)[O-])[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 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CCCC(C)(C)[N+](=O)[O-])C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
