A1CJG
Summary
| Name: | (13xi,17xi)-3,20-dioxo-10xi,14beta-pregn-4-en-17-yl hexanoate |
| Formula: | C27 H40 O4 |
| Formal charge: | 0 |
| Formula weight: | 428.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (13xi,17xi)-3,20-dioxo-10xi,14beta-pregn-4-en-17-yl hexanoate |
| OpenEye OEToolkits | 3.1.0.0 | [(8~{R},9~{R},10~{S},13~{R},14~{R},17~{S})-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(=O)C1(OC(=O)CCCCC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C |
| InChI | InChI | 1.06 | InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22-,23-,25-,26-,27-/m1/s1 |
| InChIKey | InChI | 1.06 | DOMWKUIIPQCAJU-HZQFOQKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)O[C@]1(CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)=O |
| SMILES | CACTVS | 3.385 | CCCCCC(=O)O[C]1(CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCCC(=O)O[C@]1(CC[C@H]2[C@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@@]34C)C)C(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C |
