(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
PubChem CID: 134138872
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| Compound Synonyms | CHEMBL3931838 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFLGBUVQSKYQTC-XRFJLBFOSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.174 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.59 |
| Compound Name | (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9617 |
| Inchi | InChI=1S/C21H34O3/c1-7-20(4)12-9-13-14(18(20)24-6)15(22)16(23)17-19(2,3)10-8-11-21(13,17)5/h7,15-18,22-23H,1,8-12H2,2-6H3/t15-,16+,17-,18-,20-,21+/m0/s1 |
| Smiles | C[C@@]1(CCC2=C([C@@H]1OC)[C@@H]([C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients