Triptobenzene N
PubChem CID: 21672229
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| Compound Synonyms | TRIPTOBENZENE N, (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione, CHEMBL444235, 19-Hydroxy-3,7-dioxoabieta-8,11,13-triene, 251340-93-9 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AILBGNUDAQUSML-MISYRCLQSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.353 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.777 |
| Compound Name | Triptobenzene N |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.03027847826087 |
| Inchi | InChI=1S/C20H26O3/c1-12(2)13-5-6-15-14(9-13)16(22)10-17-19(15,3)8-7-18(23)20(17,4)11-21/h5-6,9,12,17,21H,7-8,10-11H2,1-4H3/t17-,19-,20-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC(=O)[C@]([C@@H]3CC2=O)(C)CO)C |
| 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;npass_chem_all