(1R,3R,4R,5S,8S)-8-hydroxy-4-methyl-1,5,7-tris(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: 134144764
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| Compound Synonyms | CHEMBL3956353 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4R,5S,8S)-8-hydroxy-4-methyl-1,5,7-tris(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 | 9.2 |
| Molecular Formula | C35H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFUPNXPBDBNEAO-ODZVCFODSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.402 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.06 |
| Compound Name | (1R,3R,4R,5S,8S)-8-hydroxy-4-methyl-1,5,7-tris(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 | 552.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 552.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.312135200000004 |
| Inchi | InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3/t27-,31+,32?,33+,34+,35-/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)CC=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