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| Ligand ID | RGC |
| InChI | InChI=1S/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,51-,52-/m0/s1 |
| InChIKey | QTLSHCJDXCYLJK-VRWAWWQJSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C=C[CH](C[CH](OC)[CH](C)C=C[CH](C[CH](OC)[CH](C)[CH]2CC(=CC(=O)O2)C1)OC)OC)[CH](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CCC(O)=O)OC)C | | OpenEye OEToolkits 1.5.0 | CC1C=CC(CC(C(C2CC(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CCC(=O)O)OC)OC)C)OC)C)OC)OC | | ACDLabs 10.04 | O=C(O)CCC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(OC)CC(OC)C=CC1C)C)C2)C | | CACTVS 3.341 | CO[C@@H]1CC(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](CCC(O)=O)OC)/C | | OpenEye OEToolkits 1.5.0 | C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1OC)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](CCC(=O)O)OC)OC)/C)OC)C)OC)OC |
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| Formula | C52 H84 O14 |
| Name | REIDISPONGIOLIDE C;
(4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25R)-3,15,17 ,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)D ODECANOIC ACID |
| ChEMBL | |
| DrugBank | DB04775 |
| ZINC | ZINC000263620951
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| PDB chain | 2asp Chain A Residue 500
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