(1S,4aS,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
PubChem CID: 21672069
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| Compound Synonyms | CHEMBL459699 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEDCLIOKVSOTJJ-RTRDKWQBSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.49 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.167 |
| Compound Name | (1S,4aS,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.024825600000001 |
| Inchi | InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(18(23)24)6-8-16-19(2,3)17(22)9-11-20(15,16)4/h6,13,15-17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13?,15-,16-,17-,20+/m1/s1 |
| Smiles | CC(CC[C@@H]1C(=CC[C@H]2[C@]1(CC[C@H](C2(C)C)O)C)C(=O)O)CCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients