(1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID: 122178967
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| Compound Synonyms | CHEMBL3581598 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Is Pains | False |
| Molecular Formula | C39H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQIJROSKTOJIMN-KUNHJYBOSA-N |
| Fcsp3 | 0.5897435897435898 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(2E,6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.366 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 598.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 598.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.528017890909092 |
| Inchi | InChI=1S/C39H50O5/c1-24(2)15-13-14-16-26(5)19-20-37-23-28-22-29-36(8,9)44-30(21-25(3)4)38(29,32(37)41)34(43)39(33(37)42,35(28,6)7)31(40)27-17-11-10-12-18-27/h10-13,15,17-19,21,24,28-30H,14,16,20,22-23H2,1-9H3/b15-13+,26-19+/t28-,29+,30+,37+,38+,39+/m1/s1 |
| Smiles | CC(C)/C=C/CC/C(=C/C[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@@H](OC4(C)C)C=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients