(1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione
PubChem CID: 122178958
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| Compound Synonyms | CHEMBL3581579 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C39H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRQFNQKOVADTLH-NWOPUBSFSA-N |
| Fcsp3 | 0.6153846153846154 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (1R,4R,7S,9R,11R)-1-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.376 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 616.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.273668466666669 |
| Inchi | InChI=1S/C39H52O6/c1-25(2)15-13-14-16-26(3)19-20-36-24-28-23-29-35(8,9)45-39(36,44)37(29,22-21-33(4,5)43)32(42)38(31(36)41,34(28,6)7)30(40)27-17-11-10-12-18-27/h10-13,15,17-19,21-22,25,28-29,43-44H,14,16,20,23-24H2,1-9H3/b15-13+,22-21+,26-19+/t28-,29-,36-,37?,38+,39-/m1/s1 |
| Smiles | CC(C)/C=C/CC/C(=C/C[C@]12C[C@H]3C[C@@H]4C(O[C@]1(C4(C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C=C/C(C)(C)O)O)(C)C)/C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients