LHP
Summary
| Name: | (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid |
| Synonyms: | Lithocholic acid propionate |
| Formula: | C27 H44 O4 |
| Formal charge: | 0 |
| Formula weight: | 432.636 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid |
| OpenEye OEToolkits | 1.7.6 | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)CC4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H44O4/c1-5-25(30)31-19-12-14-26(3)18(16-19)7-8-20-22-10-9-21(17(2)6-11-24(28)29)27(22,4)15-13-23(20)26/h17-23H,5-16H2,1-4H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | RDIKLWFVJHJCMN-RMXYKXGFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@H]23)C1 |
| SMILES | CACTVS | 3.370 | CCC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH]([CH](C)CCC(O)=O)[C]4(C)CC[CH]23)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)O)C)C |
