(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
PubChem CID: 102129926
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| Compound Synonyms | CHEMBL3581569 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C35H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLVGNSIYXMAPTF-WOMYUEOPSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.658 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.083 |
| Compound Name | (1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 552.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.809835200000002 |
| Inchi | InChI=1S/C35H52O5/c1-22(2)13-12-18-33(11)27(15-14-23(3)4)21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(37)28(33)29(36)26(9)10/h13-14,16-17,26-28H,12,15,18-21H2,1-11H3/t27-,28+,33+,34+,35-/m0/s1 |
| Smiles | CC(C)C(=O)[C@@H]1C(=O)[C@]2(C(=O)[C@@](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)(C(=O)O2)CC=C(C)C)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients