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| Ligand ID | A1LXL |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m0/s1 |
| InChIKey | KZJWDPNRJALLNS-USLLMGQYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)O)C)C)C(C)C | | CACTVS 3.385 | CC[CH](CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C)C(C)C | | CACTVS 3.385 | CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C | | OpenEye OEToolkits 2.0.7 | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
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| Formula | C29 H50 O |
| Name | (3~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S})-17-[(2~{S},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol;
(3~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{S})-17-[(2~{S},5~{R})-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8xqx Chain P Residue 702
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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