(2S,5S,7R,8S)-12,18-dihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,14,17-tetraen-10-one
PubChem CID: 52949744
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1287937 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,5S,7R,8S)-12,18-dihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,14,17-tetraen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLFXZDORYFPSOA-DLVGZBSQSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.305 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.518 |
| Compound Name | (2S,5S,7R,8S)-12,18-dihydroxy-2,7,15-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadeca-1(11),12,14,17-tetraen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.284830400000001 |
| Inchi | InChI=1S/C20H22O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h6,10,13,22-23H,4-5,7-8H2,1-3H3/t10-,13+,19-,20+/m0/s1 |
| Smiles | CC1=CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@H]5C[C@]5([C@@H]4CC3=O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients