2,10-Phenanthrenediol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS,10R)-
PubChem CID: 484434
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| Compound Synonyms | 6811-52-5, CHEMBL462950, KTESLAVYKYMODC-GQIGUUNPSA-N, (4bS,8aS,10R)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,10-diol, 2,10-Phenanthrenediol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS,10R)-, 2,10-Phenanthrenediol,4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-,(4bS,8aS,10R)-, Totara-8,11,13-triene-7-alpha,13-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10R)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTESLAVYKYMODC-GQIGUUNPSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.999 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.997 |
| Compound Name | 2,10-Phenanthrenediol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS,10R)- |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.265657781818182 |
| Inchi | InChI=1S/C20H30O2/c1-12(2)17-14(21)8-7-13-18(17)15(22)11-16-19(3,4)9-6-10-20(13,16)5/h7-8,12,15-16,21-22H,6,9-11H2,1-5H3/t15-,16+,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Nootkatensis (Plant) Rel Props:Source_db:npass_chem_all