A1JWE
Summary
| Name: | (25S)-Delta(4)-dafachronic acid |
| Synonyms: | (2~{S},6~{R})-6-[(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid |
| Formula: | C27 H42 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.621 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},6~{R})-6-[(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | PSXQJZDFWDKBIP-KMPPVSSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.385 | C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
