8,11,13-Abietatrien-3-ol
PubChem CID: 371616
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| Compound Synonyms | NSC646014, 8,11,13-Abietatrien-3-ol, CHEMBL2007360, NSC-646014, NCI60_015827, (2S,4aS)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol, 78078-41-8 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTHUMSLQUHCWCH-AQCCAAQSSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.198 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.448 |
| Compound Name | 8,11,13-Abietatrien-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.251674371428572 |
| Inchi | InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17-18,21H,7,9-11H2,1-5H3/t17?,18-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@H](C(C3CC2)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all