SIH
Summary
| Name: | PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE |
| Formula: | C25 H34 O6 |
| Formal charge: | 0 |
| Formula weight: | 430.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-{[(8alpha,11beta,14beta,17alpha)-3,20-dioxopregn-4-en-11-yl]oxy}-4-oxobutanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[(8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(=O)OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C(=O)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(=O)CCC(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3[CH](C[C]12C)OC(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | JBBNFGYRYNBDIH-DBGGZKJISA-N |
