(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 122181507
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| Compound Synonyms | CHEMBL3590332 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNWAUVIEZSFCMM-JBYOPCTKSA-N |
| Fcsp3 | 0.7619047619047619 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3746008 |
| Inchi | InChI=1S/C21H32O3/c1-6-19(2)11-8-15-14(13-19)16(24-5)12-17-20(15,3)9-7-10-21(17,4)18(22)23/h6,16-17H,1,7-13H2,2-5H3,(H,22,23)/t16-,17-,19+,20-,21-/m1/s1 |
| Smiles | C[C@@]1(CCC2=C(C1)[C@@H](C[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)OC)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients