Triptobenzene D
PubChem CID: 101712250
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| Compound Synonyms | Triptobenzene D, CHEBI:132350, EX-A9636, 18-norabieta-3,8,11,13-tetraene-3-oic acid, (4aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid, 80114-74-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVELPKSDGFIWLJ-PXNSSMCTSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.561 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.253 |
| Compound Name | Triptobenzene D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.828159381818182 |
| Inchi | InChI=1S/C20H26O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-12,17H,6-7,9-10H2,1-4H3,(H,21,22)/t17-,20-/m0/s1 |
| Smiles | CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)C)C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients