Casuarinondiol
PubChem CID: 14704507
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| Compound Synonyms | Casuarinondiol, (8R,12S)-3,8,12,17-tetrahydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, (8R,12S)-3,8,12,17-tetrahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, CHEMBL450805, 132923-25-2 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,12S)-3,8,12,17-tetrahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYTZDHMMNGJCNX-ORAYPTAESA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.061 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.489 |
| Compound Name | Casuarinondiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5058567999999997 |
| Inchi | InChI=1S/C19H20O5/c20-13-3-6-18(23)19(24)10-12-2-5-17(22)15(9-12)14-8-11(7-13)1-4-16(14)21/h1-2,4-5,8-9,13,19-22,24H,3,6-7,10H2/t13-,19+/m0/s1 |
| Smiles | C1CC(=O)[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H]1O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients