(1R,4R,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpentyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 134142906
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| Compound Synonyms | CHEMBL3913099 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpentyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C38H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDPZRPRRUQFRPU-MWBWDDEDSA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -5.756 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.28 |
| Compound Name | (1R,4R,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpentyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.619895613953492 |
| Inchi | InChI=1S/C38H52O5/c1-24(2)14-13-20-36(9)28(18-17-25(3)4)23-37(21-19-26(5)6)33-29(22-30(43-33)35(7,8)42)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,15-17,19,24,28,30,42H,13-14,18,20-23H2,1-9H3/t28-,30+,36+,37+,38-/m0/s1 |
| Smiles | CC(C)CCC[C@@]1([C@H](C[C@@]2(C3=C(C[C@@H](O3)C(C)(C)O)C(=O)[C@]1(C2=O)C(=O)C4=CC=CC=C4)CC=C(C)C)CC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients