10,22-Dihydroxy-7,18,18-trimethyl-7-(4-methylpent-3-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21),19-heptaen-2-one
PubChem CID: 118735081
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| Compound Synonyms | CHEMBL3421657 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,22-dihydroxy-7,18,18-trimethyl-7-(4-methylpent-3-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21),19-heptaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C28H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSTJDOHTQKQSCH-UHFFFAOYSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.43 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.307 |
| Compound Name | 10,22-Dihydroxy-7,18,18-trimethyl-7-(4-methylpent-3-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21),19-heptaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.350466282352943 |
| Inchi | InChI=1S/C28H30O6/c1-15(2)7-6-10-28(5)12-9-17-22-20(13-18(29)26(17)34-28)32-21-14-19-16(8-11-27(3,4)33-19)24(30)23(21)25(22)31/h7-8,11,13-14,29-30H,6,9-10,12H2,1-5H3 |
| Smiles | CC(=CCCC1(CCC2=C(O1)C(=CC3=C2C(=O)C4=C(C5=C(C=C4O3)OC(C=C5)(C)C)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients