A1JOM
Summary
| Name: | (~{E},4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,6-tris(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid |
| Formula: | C24 H38 O5 |
| Formal charge: | 0 |
| Formula weight: | 406.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E},4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,6-tris(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H38O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h4,7,14-20,25-26,29H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1 |
| InChIKey | InChI | 1.06 | HOBBDIMNUWEHBL-VPVUYPHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](\C=C\C(O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.385 | C[CH](C=CC(O)=O)[CH]1CC[CH]2[CH]3C[CH](O)[C]4(O)C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](/C=C/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C=CC(=O)O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
