(1R,4aR,4bR,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 156021474
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| Compound Synonyms | CHEMBL4647105, BDBM50539705 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,4bR,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1464 |
| Xlogp | 4.4 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALNCCRQWKSHBLG-LNKGRISISA-N |
| Fcsp3 | 0.7 |
| Logs | -4.154 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.821 |
| Compound Name | (1R,4aR,4bR,10aR)-1,4a-dimethyl-8-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4293341999999996 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h6-7,12,15-16H,5,8-11H2,1-4H3,(H,22,23)/t15-,16+,19+,20+/m0/s1 |
| Smiles | CC(C)C1=CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients