[(1S,4S,5R,9S,10S,12S,13R)-13-hydroxy-5,9-dimethyl-16-methylidene-6,14-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 155535804
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| Compound Synonyms | CHEMBL4472730 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5R,9S,10S,12S,13R)-13-hydroxy-5,9-dimethyl-16-methylidene-6,14-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEWPBIWEPNBDMG-KVLVFBTLSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.028 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.973 |
| Compound Name | [(1S,4S,5R,9S,10S,12S,13R)-13-hydroxy-5,9-dimethyl-16-methylidene-6,14-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1166574000000007 |
| Inchi | InChI=1S/C22H30O5/c1-12-10-22-8-5-15-20(3,16(22)9-14(12)18(25)19(22)26)7-6-17(24)21(15,4)11-27-13(2)23/h14-16,18,25H,1,5-11H2,2-4H3/t14-,15-,16-,18+,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)OC[C@]1([C@H]2CC[C@]34CC(=C)[C@H](C[C@H]3[C@@]2(CCC1=O)C)[C@H](C4=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients