(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one
PubChem CID: 155520272
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| Compound Synonyms | CHEMBL4448727 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBBUAGFTVXZMSN-WAHKIKKKSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.895 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.476 |
| Compound Name | (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0923272000000006 |
| Inchi | InChI=1S/C20H30O4/c1-11-7-8-15-13(3)17(22)20(24,18(23)16(11)15)12(2)9-10-19(5,6)14(4)21/h7-13,15-17,22,24H,1-6H3/b10-9+/t11-,12-,13-,15-,16+,17-,20-/m0/s1 |
| Smiles | C[C@H]1C=C[C@@H]2[C@@H]1C(=O)[C@@]([C@H]([C@H]2C)O)([C@@H](C)/C=C/C(C)(C)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients