(7S)-4,20-dihydroxy-6,6,7,17,17-pentamethyl-8,12,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(21),3,5(9),10,13,15,19-heptaen-2-one
PubChem CID: 118722299
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| Compound Synonyms | CHEMBL3357565 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-4,20-dihydroxy-6,6,7,17,17-pentamethyl-8,12,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(21),3,5(9),10,13,15,19-heptaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNAGKSRBZSVESZ-JTQLQIEISA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.624 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.452 |
| Compound Name | (7S)-4,20-dihydroxy-6,6,7,17,17-pentamethyl-8,12,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(21),3,5(9),10,13,15,19-heptaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.158063979310345 |
| Inchi | InChI=1S/C23H22O6/c1-10-23(4,5)17-15(27-10)9-14-16(19(17)26)18(25)12-8-13(24)21-11(20(12)28-14)6-7-22(2,3)29-21/h6-10,24,26H,1-5H3/t10-/m0/s1 |
| Smiles | C[C@H]1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=CC(=C5C(=C4O3)C=CC(O5)(C)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients