[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate
PubChem CID: 44575629
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| Compound Synonyms | CHEMBL514017, BDBM50478518 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZEXNJIEBDRVJS-SPMDBHELSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.861 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.788 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7568920000000015 |
| Inchi | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22-,23+,25+,28+,29-,30+/m0/s1 |
| Smiles | CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients