(4S,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulene-4,6,9a-triol
PubChem CID: 162849525
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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 | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulene-4,6,9a-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDRYQKYYJPFATG-CZKCSJLSSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.231 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.261 |
| Compound Name | (4S,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[g]azulene-4,6,9a-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0146325999999997 |
| Inchi | InChI=1S/C20H32O3/c1-12(2)14-8-9-18(4)11-20(23)13(3)6-7-16(22)19(20,5)10-15(21)17(14)18/h12,15-16,21-23H,3,6-11H2,1-2,4-5H3/t15-,16-,18-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=C2[C@H](C[C@]3([C@H](CCC(=C)[C@@]3(C[C@@]2(CC1)C)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients