1,4a,7-Trimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID: 20744630
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4a,7-trimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQMKARDJTJSPIX-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.405 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.225 |
| Compound Name | 1,4a,7-Trimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.467704 |
| Inchi | InChI=1S/C18H28O2/c1-12-5-7-14-13(11-12)6-8-15-17(14,2)9-4-10-18(15,3)16(19)20/h11-12,14-15H,4-10H2,1-3H3,(H,19,20) |
| Smiles | CC1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients