X3I
Summary
| Name: | (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) |
| Formula: | C28 H43 F O2 |
| Formal charge: | 0 |
| Formula weight: | 430.638 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (5~{R})-5-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-prop-2-ynoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-1-fluoranyl-hexan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C |
| InChI | InChI | 1.06 | InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | InChI | 1.06 | JOTTVZAFRMDQGM-BTQQYVALSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC#C |
| SMILES | CACTVS | 3.385 | C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCC#C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OCC#C)C)C |
