(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID: 5316148
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| Compound Synonyms | MLS001143537, CHEMBL1397211, SCHEMBL15588781, SMR001215720 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | O75164, Q16236, Q9Y253, O75496, P43220, Q9NUW8, Q8WZA2, O95398, P53350 |
| Iupac Name | (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHVJRKBZMUDEEV-SSYYCLFMSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.797 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.805 |
| Compound Name | (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0797396 |
| Inchi | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15?,16?,18-,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CCC2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all