L39
Summary
| Name: | (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione |
| Formula: | C27 H41 I O3 |
| Formal charge: | 0 |
| Formula weight: | 540.517 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-dione |
| OpenEye OEToolkits | 1.7.6 | (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,6R)-7-iodanyl-6-methyl-3-oxidanylidene-heptan-2-yl]-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ICC(C)CCC(=O)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H41IO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | AWHQELOUIOILMT-WQTURIIHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](CI)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.370 | C[CH](CI)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CI |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CI |
