A1CBA
Summary
| Name: | methyl cholate |
| Formula: | C25 H42 O5 |
| Formal charge: | 0 |
| Formula weight: | 422.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl (10xi,13xi)-3alpha,7alpha,12alpha-trihydroxy-5beta,8alpha,14beta,17alpha-cholan-24-oate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C21C |
| InChI | InChI | 1.06 | InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1 |
| InChIKey | InChI | 1.06 | DLYVTEULDNMQAR-SRNOMOOLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
| SMILES | CACTVS | 3.385 | COC(=O)CC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
