MUF
Summary
| Name: | (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid |
| Formula: | C27 H32 O4 |
| Formal charge: | 0 |
| Formula weight: | 420.541 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (8S,9S,10R,13S,14S,17S)-17-(4-hydroxyphenyl)carbonyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C5=CC4=CCC2C(CCC3(C(C(=O)c1ccc(O)cc1)CCC23)C)C4(C)CC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C)C(O)=O)[C@@H]1CC[C@@H]2C(=O)c5ccc(O)cc5 |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CC=C4C=C(CC[C]34C)C(O)=O)[CH]1CC[CH]2C(=O)c5ccc(O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)c4ccc(cc4)O)CC=C5[C@@]3(CCC(=C5)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3C(C1CCC2C(=O)c4ccc(cc4)O)CC=C5C3(CCC(=C5)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | RPNNXCYIESWDSC-JRZBRKEGSA-N |
