(1S,4S,6S,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-16-methylene-tetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
PubChem CID: 155555019
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| Compound Synonyms | CHEMBL4550396, (1S,4S,6S,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-16-methylene-tetracyclo[10.2.2.01,10.04,9]hexadecan-14-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,6S,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIFHXVUCHSMHAK-SNYGASKVSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.244 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.48 |
| Compound Name | (1S,4S,6S,9R,10S,12S,13R)-6,13-dihydroxy-5,5,9-trimethyl-16-methylene-tetracyclo[10.2.2.01,10.04,9]hexadecan-14-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5784333999999998 |
| Inchi | InChI=1S/C20H30O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-16,21-22H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H](C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients