Tall-oil rosin
PubChem CID: 90895
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| Compound Synonyms | 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid, 17817-95-7, 8052-10-6, Resin acid, Mantyhartsi, Talloljaharts, Tallharz, Abieta-7,13-dien-18-oic acid #, Tall-oil rosin, Resine, Tall Oil, COLOFONIA, Abietic acid Tech. Grade, 10248-55-2, NCIOpen2_007684, Oprea1_474955, MLS006011475, OULU 331, SCHEMBL2754762, DTXSID7027708, DTXSID20275874, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid, ALBB-031688, EINECS 232-484-6, MFCD00001162, NSC224312, NSC224316, NSC226139, AKOS002945294, NSC-224312, NSC-224316, NSC-226139, LS-11522, SMR002175750, SY010377, DS-008388, NS00013685, 1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid, 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid, 232-484-6, 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCC=CC=CCCCC6CC%10)))C)CCCC6C)C=O)O)))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O2 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3CCCCC3C2CC1 |
| Inchi Key | RSWGJHLUYNHPMX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | resin acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C=C(C)C |
| Compound Name | Tall-oil rosin |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O2/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/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22) |
| Smiles | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Saccharum Officinarum (Plant) Rel Props:Reference:ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:ISBN:9788172361150