7-Oxodehydroabietic acid
PubChem CID: 29212
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| Compound Synonyms | 7-OXODEHYDROABIETIC ACID, 18684-55-4, 7-Ketodehydroabietic acid, I8PNL8FLID, BRN 3216723, (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid, 7-ketodehydro-abietic acid, 13-Isopropyl-7-oxopodocarpa-8,11,13-trien-15-oic acid, Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-7-oxo-, 4-10-00-02942 (Beilstein Handbook Reference), 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)-, (1R,4AS,10AR)-1,4A-DIMETHYL-9-OXO-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID, UNII-I8PNL8FLID, 7-oxocallitrisic acid, 15654-55-4, CHEMBL597919, SCHEMBL3212768, DTXSID5075074, MSK162040, AKOS027324385, FS-8481, DA-60583, HY-133620, CS-0128446, H26716, EN300-6733727, Q27280582, 7-Oxodehydroabietic acidPodocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-7-oxo-, 7-Ketodehydroabietic acid, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-, (1R,4aS,10aR)-, 898-391-3 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., Q12791 |
| Iupac Name | (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSWJSDLNPCSSNW-MISYRCLQSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.076 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.152 |
| Compound Name | 7-Oxodehydroabietic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.679178478260869 |
| Inchi | InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all