2,3,7,9-tetrahydroxy-8-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
PubChem CID: 10601393
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,7,9-tetrahydroxy-8-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | True |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OORBCMGHEZSSMO-CXUHLZMHSA-N |
| Fcsp3 | 0.3928571428571428 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 2,3,7,9-tetrahydroxy-8-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-4-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.725913066666668 |
| Inchi | InChI=1S/C28H34O8/c1-15(2)8-10-18-24(31)20(30)14-22-26(18)36-27(33)23-21(35-22)13-19(29)17(25(23)32)11-9-16(3)7-6-12-28(4,5)34/h8-9,13-14,29-32,34H,6-7,10-12H2,1-5H3/b16-9+ |
| Smiles | CC(=CCC1=C(C(=CC2=C1OC(=O)C3=C(O2)C=C(C(=C3O)C/C=C(\C)/CCCC(C)(C)O)O)O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients