| PDB CCD ID: | 8C9 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C35 H50 O4 |
| InChI: | InChI=1S/C35H50O4/c1-5-6-8-26(14-19-32(37)28-12-15-29(36)16-13-28)23(2)30-17-18-31-27(9-7-20-35(30,31)4)11-10-25-21-33(38)24(3)34(39)22-25/h10-13,15-16,23,26,30-31,33-34,36,38-39H,3,5-9,14,17-22H2,1-2,4H3/b27-11+/t23-,26+,30-,31+,33-,34-,35-/m1/s1 |
| InChIKey: | IDKWEPILMVJEEL-HXCBKPQPSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CCCC[C@@H](CCC(=O)c1ccc(O)cc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4\C[C@@H](O)C(=C)[C@H](O)C4 | | OpenEye OEToolkits 2.0.6 | CCCC[C@@H](CCC(=O)c1ccc(cc1)O)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C | | OpenEye OEToolkits 2.0.6 | CCCCC(CCC(=O)c1ccc(cc1)O)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C | | CACTVS 3.385 | CCCC[CH](CCC(=O)c1ccc(O)cc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 |
|
| Name: | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl )cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(4-hydroxyphenyl)octan-1-one;
22S-butyl-25-hydroxyphenyl-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3 |
| ChEMBL: | CHEMBL4084720 |
zhanggroup.org