(1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbutyl)-1-[(2R)-5-methyl-2-propan-2-ylhexyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 162819165
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| Compound Synonyms | octahydroxanthochymol |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbutyl)-1-[(2R)-5-methyl-2-propan-2-ylhexyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C38H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQWLUVDQJKJBCE-AKAMJVKKSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -4.147 |
| Rotatable Bond Count | 13.0 |
| Logd | 7.153 |
| Compound Name | (1R,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbutyl)-1-[(2R)-5-methyl-2-propan-2-ylhexyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.885540290909095 |
| Inchi | InChI=1S/C38H58O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h14,16,19,22-25,27-28,39-41H,11-13,15,17-18,20-21H2,1-10H3/t27-,28+,37+,38-/m1/s1 |
| Smiles | CC(C)CC[C@H]1C[C@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@](C2=O)(C1(C)C)CCC(C)C)C[C@@H](CCC(C)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients