(4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
PubChem CID: 52912457
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| Compound Synonyms | CHEMBL3261114 |
|---|---|
| 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 |
| Uniprot Id | n.a. |
| Iupac Name | (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZNPGPYMYZNIQX-IMFGXOCKSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.736 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.064 |
| Compound Name | (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol |
| 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 | -5.347557781818182 |
| Inchi | InChI=1S/C20H30O2/c1-12(2)13-7-8-15-14(17(13)22)11-16(21)18-19(3,4)9-6-10-20(15,18)5/h7-8,12,16,18,21-22H,6,9-11H2,1-5H3/t16-,18+,20-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@]3(CCCC([C@@H]3[C@@H](C2)O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all