(3aR,5Z,9E,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
PubChem CID: 101229719
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,5Z,9E,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQRHFPSCUBKRIZ-XXGZKNCUSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.383 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.292 |
| Compound Name | (3aR,5Z,9E,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.5694396 |
| Inchi | InChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10-11,14,18H,5-6,8-9,12-13H2,1-4H3,(H,21,22)/b15-10-,16-7+/t18-,20-/m1/s1 |
| Smiles | C/C/1=C/C[C@@]2(CC=C([C@H]2CC/C(=C\CC1)/C(=O)O)C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypoestes Serpens (Plant) Rel Props:Source_db:cmaup_ingredients