Methyl Abietate
PubChem CID: 173058
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| Compound Synonyms | METHYL ABIETATE, 127-25-3, Abalyn, Abietic acid, methyl ester, Methyl 7,13-abietadien-18-oate, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aR,4bR,10aR)-, Methyl abietate, technical, UNII-BY54I7IT3L, BY54I7IT3L, DTXSID9048190, NSC 2141, NSC-2141, abietic acid methyl ester, Wood rosin, methyl ester, EINECS 204-832-7, Methyl Abietadien-18-oate, BRN 2702228, METHYL ABIETATE [MI], AI3-01745, DTXCID0028165, Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-, methyl ester, 4-09-00-02176 (Beilstein Handbook Reference), (1R,4AR,4bR,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate, methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R-(1alpha,4abeta,4balpha,10aalpha))-, Methyl Abietate (Technical Grade), Abalyn (Salt/Mix), Methyl resinate (Salt/Mix), Methyl rosinate (Salt/Mix), Methyl ester of wood rosin (Salt/Mix), methyl abietic acid, Abietic Acid Methyl Ester (6CI,7CI), Methyl abietate, NSC 2141, (1R,4aR,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-Phenanthrenecarboxylic Acid Methyl Ester, Methyl ester of wood rosin, SCHEMBL316225, CHEMBL509586, NSC2141, OVXRPXGVKBHGQO-UYWIDEMCSA-N, Tox21_303509, AKOS027270018, NCGC00257509-01, CAS-127-25-3, Podocarpa-7, 13-isopropyl-, methyl ester, NS00012842, WLN: L B666 EV GUTJ A1 EY1&1 KVO1 K1, Q27274956, (1R,4AR,4bR,10aR)-methyl7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate, 1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-, 204-832-7, Methyl 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q16236, P04792, P19838 |
| Iupac Name | methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVXRPXGVKBHGQO-UYWIDEMCSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.88 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.19 |
| Compound Name | Methyl Abietate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.823506999999999 |
| Inchi | InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1 |
| Smiles | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Sumatrensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Litsea Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Macaranga Indica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stemodia Viscosa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vitis Heyneana (Plant) Rel Props:Source_db:npass_chem_all