4,15-Dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21)-heptaen-13-one
PubChem CID: 101262523
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21)-heptaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITBVNXOQWXMFFG-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.204 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.418 |
| Compound Name | 4,15-Dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21)-heptaen-13-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9501639793103465 |
| Inchi | InChI=1S/C23H22O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5,7,9-10,24,26H,6,8H2,1-4H3 |
| Smiles | CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients