Methyl 7-Oxodehydroabietate
PubChem CID: 220347
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| Compound Synonyms | methyl 7-oxodehydroabietate, 17751-36-9, UNII-U6MXZ2H3UY, U6MXZ2H3UY, NSC 2966, Methyl 7-oxoabieta-8,11,13-trien-18-oate, NSC-2966, (1R,4AS,10aR)-7-Isopropyl-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid methyl ester, NSC2966, Methylabieta-8,11,13-trien-7-on-19-oate, methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate, METHYL(1R,4AS,10AR)-1,4A-DIMETHYL-9-OXO-7-PROPAN-2-YL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLATE, 7-Oxomethyldehydroabietate, Methyl 7-Oxo-Dehydroabietate, CHEMBL451732, DTXSID40938939, FM66046, Q27290756, 1,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1.BETA.,4A.BETA.-DIMETHYL-9-OXOPHENANTHRENE-1-CARBOXYLIC ACID, METHYL ESTER, methyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URPBIQPJABGDJD-HMXCVIKNSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -5.409 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.723 |
| Compound Name | Methyl 7-Oxodehydroabietate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.900002399999999 |
| Inchi | InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all