NTH
Summary
| Name: | SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER |
| Formula: | C22 H30 O5 |
| Formal charge: | 0 |
| Formula weight: | 374.471 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34 |
| InChI | InChI | 1.03 | InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | IRQUJNVGEAJGSD-KIEDKLRZSA-N |
