2KB
Summary
| Name: | 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile |
| Formula: | C31 H49 N O4 |
| Formal charge: | 0 |
| Formula weight: | 499.725 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile |
| OpenEye OEToolkits | 1.9.2 | 4-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methylidene-2,6-bis(oxidanyl)cyclohexyl]oxybutanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CCCCOC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C |
| InChI | InChI | 1.03 | InChI=1S/C31H49NO4/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,33-35H,2,6-11,14-17,19-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | KQWXEWOYVIUCOD-IBOBMRDDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCCCC#N)[C@H](O)C3=C |
| SMILES | CACTVS | 3.385 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCCC#N)[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCCCC#N)O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCC#N)O)C |
