| Phytochemical Name : Vobtusine |
| PCNDIDV0042 |
| Pubchem CID : 73534 |
| Molecular formula: C43H50N4O6 |
| Canonical SMILES : COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CCOC8CC7)O)CN9CCC12C9C3(C4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC |
Synonymes : Vobtusine|19772-79-3|EINECS 243-288-5|NSC 180540|methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-24'-hydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate|C43H50N4O6|C43-H50-N4-O6|CHEMBL4776327|CHEBI:10016|Q22911787 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.630 |
| Log Po/w (XLOGP3) : 4.010 |
| Log Po/w (WLOGP) : 2.450 |
| Log Po/w (MLOGP) : 3.200 |
| Log Po/w (SILICOS-IT) : 3.340 |
| Consensus Log Po/w : 3.530 |