(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
PubChem CID: 163073815
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHWWGBKKFBQAEK-IKGPXAJTSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.146 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.414 |
| Compound Name | (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3803892000000006 |
| Inchi | InChI=1S/C21H30O5/c1-10-5-14-15(19(14,3)4)13-6-12(9-22)17(24)21(26)16(23)11(2)8-20(21,7-10)18(13)25/h6,8,10,13-17,22-24,26H,5,7,9H2,1-4H3/t10-,13+,14-,15+,16+,17-,20-,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@@]4([C@H](C(=C[C@]4(C1)C3=O)C)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients