7alpha-Hydroxylambertianic acid
PubChem CID: 70698094
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| Compound Synonyms | 7alpha-hydroxylambertianic acid, CHEBI:69776, Q27138118 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aR,5R,7R,8aR)-5-[2-(furan-3-yl)ethyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKNRRIMICPNZHS-PNDFQMOFSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.46 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.965 |
| Compound Name | 7alpha-Hydroxylambertianic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.065594666666667 |
| Inchi | InChI=1S/C20H28O4/c1-13-15(6-5-14-7-10-24-12-14)19(2)8-4-9-20(3,18(22)23)17(19)11-16(13)21/h7,10,12,15-17,21H,1,4-6,8-9,11H2,2-3H3,(H,22,23)/t15-,16+,17+,19+,20-/m0/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1C[C@H](C(=C)[C@@H]2CCC3=COC=C3)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients