Ballotenic acid
PubChem CID: 9997028
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| Compound Synonyms | Ballotenic acid, CHEBI:65462, (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxotetrahydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-(2-(2-oxooxolan-3-yl)ethyl)-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-(2-(2-oxotetrahydrofuran-3-yl)ethyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, Q27133904 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLTOIXCFCZRIFD-BBOKRCSFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.18 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.648 |
| Compound Name | Ballotenic acid |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7681271999999995 |
| Inchi | InChI=1S/C20H30O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,13-14,16H,4,6-12H2,1-3H3,(H,21,22)/t13-,14?,16-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3CCOC3=O)CCC=C2C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ballota Limbata (Plant) Rel Props:Source_db:cmaup_ingredients