(3S,3aS,5aS,6S,9R,9aS,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol
PubChem CID: 24862125
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,5aS,6S,9R,9aS,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLUDHIWOXIXFCY-OSIAAWHGSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.849 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.863 |
| Compound Name | (3S,3aS,5aS,6S,9R,9aS,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.754938 |
| Inchi | InChI=1S/C20H34O2/c1-13(2)14-6-9-18(3)12-16-19(4,10-7-15(14)18)17(21)8-11-20(16,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18-,19+,20-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@H](CC[C@@]([C@H]3C2)(C)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients