(9S,11S)-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,11,17-tetrol
PubChem CID: 91886681
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,11S)-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,11,17-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWQBDYGHWGZJOM-GJZGRUSLSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.938 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.57 |
| Compound Name | (9S,11S)-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,11,17-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.04634915652174 |
| Inchi | InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2/t14-,15-/m0/s1 |
| Smiles | C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC[C@@H](C[C@H]1O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients