(1R,3aR,4E,6S,8S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol
PubChem CID: 163079310
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3aR,4E,6S,8S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWIUMSWXLCXCSM-UQLHANAESA-N |
| Fcsp3 | 0.8 |
| Logs | -3.681 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.589 |
| Compound Name | (1R,3aR,4E,6S,8S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7201318000000008 |
| Inchi | InChI=1S/C20H34O3/c1-13-6-8-20(5)9-7-16(19(3,4)23)18(20)17(22)12-14(2)11-15(21)10-13/h6,8,11,13,15-18,21-23H,7,9-10,12H2,1-5H3/b8-6+,14-11+/t13-,15+,16-,17+,18-,20+/m1/s1 |
| Smiles | C[C@H]\1C[C@@H](/C=C(/C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)O)\C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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