(3S,3aS,5aS,6S,9S,9aS,10aR)-6,9-dihydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydrobenzo[g]azulen-1-one
PubChem CID: 162873131
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,5aS,6S,9S,9aS,10aR)-6,9-dihydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydrobenzo[g]azulen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCXPYNUPXRHIEV-YDIYEOSVSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.142 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.564 |
| Compound Name | (3S,3aS,5aS,6S,9S,9aS,10aR)-6,9-dihydroxy-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydrobenzo[g]azulen-1-one |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7958326000000002 |
| Inchi | InChI=1S/C20H32O3/c1-12(2)13-10-17(22)19(4)11-15-18(3,8-6-14(13)19)16(21)7-9-20(15,5)23/h13-16,21,23H,1,6-11H2,2-5H3/t13-,14+,15+,16+,18+,19-,20+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC(=O)[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