(1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
PubChem CID: 122178952
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3581572, BDBM50090185 |
|---|---|
| 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,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 8.3 |
| Molecular Formula | C36H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZLKTEYLJWEXBS-DPAIRFDSSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -5.466 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.765 |
| Compound Name | (1R,6S,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-9-methyl-10-(2-methylbutanoyl)-1,3,13-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 566.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.923302600000001 |
| Inchi | InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1 |
| Smiles | CCC(C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H]([C@]2(CC[C@H](O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=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