Heptemerone E
PubChem CID: 139583261
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| Compound Synonyms | Heptemerone E, (2R,4S,5S,6S,9S)-2,4-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-diene-3,12-dione, (2R,4S,5S,6S,9S)-2,4-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadeca-1(16),13-diene-3,12-dione, CHEBI:198087 |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4S,5S,6S,9S)-2,4-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-diene-3,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTMCLZNDMPCRDS-NJVWMADFSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.231 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.693 |
| Compound Name | Heptemerone E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6511226000000008 |
| Inchi | InChI=1S/C20H26O5/c1-10(2)13-15(22)16(23)20(24)17-14-11(9-25-17)12(21)5-6-18(14,3)7-8-19(13,20)4/h9-10,13,15,22,24H,5-8H2,1-4H3/t13-,15+,18-,19+,20+/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H](C(=O)[C@]2([C@]1(CC[C@]3(CCC(=O)C4=COC2=C43)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients