(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-3-methylbutyl)-6,6-dimethyl-7-(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: 162882631
Connections displayed (default: 10).
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| Compound Synonyms | Garcimultiflorone D |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-3-methylbutyl)-6,6-dimethyl-7-(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 | 9.0 |
| Molecular Formula | C38H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTWGXEIZGLUFPC-DDFNXOHMSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -4.198 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.25 |
| Compound Name | (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-3-methylbutyl)-6,6-dimethyl-7-(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 | 620.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.464194066666668 |
| Inchi | InChI=1S/C38H52O7/c1-22(2)11-13-26(24(5)6)20-37-21-27(15-12-23(3)4)36(9,10)38(34(37)44,18-17-35(7,8)45)33(43)30(32(37)42)31(41)25-14-16-28(39)29(40)19-25/h11-12,14,16,19,26-27,39-41,45H,5,13,15,17-18,20-21H2,1-4,6-10H3/t26-,27-,37-,38+/m1/s1 |
| Smiles | CC(=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)O)C[C@@H](CC=C(C)C)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