(1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one
PubChem CID: 70676028
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGYSPBFRJLJZMQ-ISIDAEAFSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.928 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.7 |
| Compound Name | (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2604334 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)15-10-19(23)20(5)9-8-13(3)6-7-17(21)14(4)18(22)11-16(15)20/h8,15-18,21-22H,1,4,6-7,9-11H2,2-3,5H3/b13-8+/t15-,16+,17+,18-,20-/m1/s1 |
| Smiles | C/C/1=C\C[C@@]2([C@@H](C[C@H](C(=C)[C@H](CC1)O)O)[C@H](CC2=O)C(=C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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