Glaucolide M
PubChem CID: 11612119
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| Compound Synonyms | glaucolide M, [(4S,6S,7S,10R,11E)-7-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,6,7,8,9-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate, ((4S,6S,7S,10R,11E)-7-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,6,7,8,9-hexahydrocyclodeca(b)furan-4-yl) 2-methylprop-2-enoate, CHEMBL465358, 868538-97-0 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,6S,7S,10R,11E)-7-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,6,7,8,9-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICDFEPLJXGFLMV-QIQGQPBLSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.496 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.628 |
| Compound Name | Glaucolide M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1508008000000016 |
| Inchi | InChI=1S/C23H30O9/c1-12(2)21(26)31-18-9-13(3)17(30-15(5)25)7-8-23(6,28)10-19-20(18)16(22(27)32-19)11-29-14(4)24/h10,13,17-18,28H,1,7-9,11H2,2-6H3/b19-10+/t13-,17-,18-,23+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@](CC[C@@H]1OC(=O)C)(C)O)COC(=O)C)OC(=O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all