(1S,3S,8R,9R,10S)-8-acetyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 145960915
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| Compound Synonyms | CHEMBL4128454, BDBM50270491 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,8R,9R,10S)-8-acetyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 7.1 |
| Molecular Formula | C33H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEQQFZBLQJIEBI-OHONCRFWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.458 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.333 |
| Compound Name | (1S,3S,8R,9R,10S)-8-acetyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 524.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9598004000000016 |
| Inchi | InChI=1S/C33H48O5/c1-20(2)12-11-17-31(10)24(15-13-21(3)4)18-32-19-26(30(8,9)37)38-28(32)25(16-14-22(5)6)27(35)33(31,23(7)34)29(32)36/h12-14,24,26,37H,11,15-19H2,1-10H3/t24-,26-,31+,32-,33-/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H](C[C@]23C[C@H](OC2=C(C(=O)[C@]1(C3=O)C(=O)C)CC=C(C)C)C(C)(C)O)CC=C(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients