Herbarulide
PubChem CID: 21581027
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| Compound Synonyms | Herbarulide, (1S,2R,12R,15R,16R)-15-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione, (1S,2R,12R,15R,16R)-15-((E,2R,5S)-5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxatetracyclo(9.7.0.02,7.012,16)octadeca-6,10-diene-5,9-dione, CHEBI:204274, 223591-54-6 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,12R,15R,16R)-15-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C28H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBDCBYOOVMXUHB-WVOOIZFRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.953 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.539 |
| Compound Name | Herbarulide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.309975000000001 |
| Inchi | InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19-,22-,23+,24+,27-,28-/m1/s1 |
| Smiles | C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)OC4=CC(=O)CC[C@]34C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Pleniradiata (Plant) Rel Props:Source_db:cmaup_ingredients