5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
PubChem CID: 5316430
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| Compound Synonyms | (+)-Dehydroabietic acid, 5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1alpha,4abeta,10abeta)]-, SCHEMBL678991, MEGxp0_000764, ACon1_000725, STL480722, AKOS005222073, NCGC00169419-01, NCGC00169419-02, NCGC00169419-03, (5xi)-abieta-8,11,13-trien-18-oic acid, BRD-A45074538-001-01-8 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFWKVWVWBFBAOV-IPNZSQQUSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.785 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.866 |
| Compound Name | 5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.796558581818182 |
| Inchi | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients