(1R,3R,4R,5S,8S)-8-hydroxy-4,7-dimethyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
PubChem CID: 134132659
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3912478 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4R,5S,8S)-8-hydroxy-4,7-dimethyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBGHJZAAIGGLGH-YEMCUWNJSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.54 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.53 |
| Compound Name | (1R,3R,4R,5S,8S)-8-hydroxy-4,7-dimethyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.207864800000002 |
| Inchi | InChI=1S/C31H46O5/c1-19(2)12-11-16-27(9)23(14-13-20(3)4)18-28(10)25(33)29(17-15-21(5)6)26(34)30(27,24(32)22(7)8)31(28,35)36-29/h12-13,15,22-23,35H,11,14,16-18H2,1-10H3/t23-,27+,28?,29+,30+,31-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)C([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)C)CC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients