11,22-Dihydroxy-7,7,19,19-tetramethyl-4-(3-methylbut-2-enyl)-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaen-13-one
PubChem CID: 15292596
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,22-dihydroxy-7,7,19,19-tetramethyl-4-(3-methylbut-2-enyl)-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C28H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOGPWNDHSHIXIK-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -1.872 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.669 |
| Compound Name | 11,22-Dihydroxy-7,7,19,19-tetramethyl-4-(3-methylbut-2-enyl)-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.353567082352942 |
| Inchi | InChI=1S/C28H28O6/c1-14(2)7-8-17-24-16(10-12-28(5,6)34-24)20(29)19-21(30)18-13-15-9-11-27(3,4)33-23(15)22(31)26(18)32-25(17)19/h7,9-13,29,31H,8H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=C5C=CC(OC5=C4O)(C)C)O)C=CC(O2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients