(1S,3S,8R,9R,10S)-8-benzoyl-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: 46216848
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| Compound Synonyms | CHEMBL3581590 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,8R,9R,10S)-8-benzoyl-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 |
| Xlogp | 8.7 |
| Molecular Formula | C38H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRLNXWQUZPCPMW-WZJJBXMRSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -5.722 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.787 |
| Compound Name | (1S,3S,8R,9R,10S)-8-benzoyl-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 | 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 | -8.427696413953491 |
| Inchi | InChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30-,36+,37-,38-/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H](C[C@]23C[C@H](OC2=C(C(=O)[C@]1(C3=O)C(=O)C4=CC=CC=C4)CC=C(C)C)C(C)(C)O)CC=C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients