(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
PubChem CID: 102129927
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| Compound Synonyms | CHEMBL3581581 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C38H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFHISNLIWYMKGS-IXGDZJQGSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -5.5 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.39 |
| Compound Name | (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.508296413953492 |
| Inchi | InChI=1S/C38H50O5/c1-25(2)14-13-21-36(9)30(18-17-26(3)4)24-37(22-19-27(5)6)34(41)38(43-35(37)42,23-20-28(7)8)33(40)31(36)32(39)29-15-11-10-12-16-29/h10-12,14-17,19-20,30-31H,13,18,21-24H2,1-9H3/t30-,31+,36+,37+,38-/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H](C[C@@]2(C(=O)[C@](C(=O)[C@H]1C(=O)C3=CC=CC=C3)(OC2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients