(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
PubChem CID: 162985440
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | CINFXKCUQDROKC-ZEGGZHBHSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -3.8902318 |
| Inchi | InChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6+,11-8+/t14-,15+,16-,17+,19-,20+/m0/s1 |
| Smiles | C[C@H]\1C/C=C/[C@@](C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)O)(C)O |
| Xlogp | 3.4 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C20H34O3 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients