(1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(3-methylbut-2-enyl)-9-(4-methylpentyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 134131990
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| Compound Synonyms | CHEMBL3911398 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(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 | 7.7 |
| Molecular Formula | C34H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQXWWWPBXFBCNS-NLOUOIJMSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -5.535 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.427 |
| Compound Name | (1R,4S,8R,9R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-1,9-dimethyl-10-(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 | 534.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.532515553846156 |
| Inchi | InChI=1S/C34H46O5/c1-21(2)13-12-18-33(8)24(17-16-22(3)4)20-32(7)29-25(19-26(39-29)31(5,6)38)28(36)34(33,30(32)37)27(35)23-14-10-9-11-15-23/h9-11,14-16,21,24,26,38H,12-13,17-20H2,1-8H3/t24-,26-,32+,33+,34-/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)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