Ballodiolic acid
PubChem CID: 10315101
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| Compound Synonyms | Ballodiolic acid, CHEBI:65463, (4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5-(5-hydroxy-3-(hydroxymethyl)pentyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5-(5-hydroxy-3-(hydroxymethyl)pentyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, Q27133905, 700871-59-6 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIRYTQFFNQPJBQ-UXWDVIHESA-N |
| Fcsp3 | 0.85 |
| Logs | -3.2 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.619 |
| Compound Name | Ballodiolic acid |
| Prediction Hob Swissadme | 0.0 |
| 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 | -4.1289256000000005 |
| Inchi | InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15?,17-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(CCO)CO)CCC=C2C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ballota Limbata (Plant) Rel Props:Source_db:cmaup_ingredients