(1R,3R,4R,5S,7R)-8-hydroxy-4-methyl-3-(2-methylbutanoyl)-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
PubChem CID: 122178960
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| Compound Synonyms | CHEMBL3581584 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4R,5S,7R)-8-hydroxy-4-methyl-3-(2-methylbutanoyl)-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Is Pains | False |
| Molecular Formula | C36H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFZOJCUWHCAKMY-CEMVVXTDSA-N |
| Fcsp3 | 0.6944444444444444 |
| Rotatable Bond Count | 12.0 |
| Compound Name | (1R,3R,4R,5S,7R)-8-hydroxy-4-methyl-3-(2-methylbutanoyl)-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.397 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 566.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 566.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.553602600000003 |
| Inchi | InChI=1S/C36H54O5/c1-12-27(10)29(37)35-31(39)34(21-18-26(8)9)30(38)33(20-17-25(6)7,36(35,40)41-34)22-28(16-15-24(4)5)32(35,11)19-13-14-23(2)3/h14-15,17-18,27-28,40H,12-13,16,19-22H2,1-11H3/t27?,28-,32+,33+,34+,35+,36?/m0/s1 |
| Smiles | CCC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@](C1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients