3LK
Summary
| Name: | BC-3205 |
| Formula: | C32 H54 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 578.847 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3S)-1-(L-valyl)piperidin-3-yl]sulfanyl}acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC(=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H54N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h19-22,24,26-28,37H,8-18,33H2,1-7H3/t20-,21+,22+,24-,26+,27+,28+,30-,31+,32+/m1/s1 |
| InChIKey | InChI | 1.03 | DQQBLGJALGOFPM-JCNPUBELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC[C]1(C)C[CH](OC(=O)CS[CH]2CCCN(C2)C(=O)[CH](N)C(C)C)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CS[C@H]4CCCN(C4)C(=O)[C@H](C(C)C)N)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSC4CCCN(C4)C(=O)C(C(C)C)N)C |
