(1S,5R,7S)-7-(2,3-dihydroxy-3-methylbutyl)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5-(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID: 163011566
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| Compound Synonyms | Garcimultiflorone F |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7S)-7-(2,3-dihydroxy-3-methylbutyl)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5-(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C38H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSGIXFKFJPXVHB-CGJQWDJPSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.935 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.343 |
| Compound Name | (1S,5R,7S)-7-(2,3-dihydroxy-3-methylbutyl)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5-(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.950142939130436 |
| Inchi | InChI=1S/C38H52O8/c1-21(2)11-12-25(23(5)6)19-37-20-26(18-29(41)36(9,10)46)35(7,8)38(34(37)45,16-15-22(3)4)33(44)30(32(37)43)31(42)24-13-14-27(39)28(40)17-24/h11,13-15,17,25-26,29,39-42,46H,5,12,16,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1 |
| Smiles | CC(=CC[C@H](C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)CC=C(C)C)(C)C)CC(C(C)(C)O)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients