(2S,4aS,4bR,7S,8aR,10aR)-7-Ethenyldodecahydro-1,1,4a,7-tetramethyl-2,8a(2H)-phenanthrenediol
PubChem CID: 21578007
Connections displayed (default: 10).
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| Compound Synonyms | 691009-86-6, (2S,4aS,4bR,7S,8aR,10aR)-7-Ethenyldodecahydro-1,1,4a,7-tetramethyl-2,8a(2H)-phenanthrenediol, CHEMBL465546, DTXSID001120453 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UIVFXGICZLHPQO-CJEFFJQMSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.011 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.515 |
| Compound Name | (2S,4aS,4bR,7S,8aR,10aR)-7-Ethenyldodecahydro-1,1,4a,7-tetramethyl-2,8a(2H)-phenanthrenediol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.578538 |
| Inchi | InChI=1S/C20H34O2/c1-6-18(4)10-7-15-19(5)11-9-16(21)17(2,3)14(19)8-12-20(15,22)13-18/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15+,16-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2(C1)O)(C)C)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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