(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one
PubChem CID: 44560008
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL459416, CHEMBL518315 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C26H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIPRQPWMNBMKNC-JSRBVGTNSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.621 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.427 |
| Compound Name | (1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.614938600000001 |
| Inchi | InChI=1S/C26H40O3/c1-16(2)10-11-19-14-25(9)15-26(24(19,7)8,13-12-17(3)4)23(29)20(22(25)28)21(27)18(5)6/h10,12,18-19,28H,11,13-15H2,1-9H3/t19-,25+,26-/m1/s1 |
| Smiles | CC(C)C(=O)C1=C([C@]2(C[C@H](C([C@](C2)(C1=O)CC=C(C)C)(C)C)CC=C(C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients