[(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl butanoate
PubChem CID: 155566694
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| Compound Synonyms | CHEMBL4584439 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTRXSCGKHFIUNH-ZZFAZYCHSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.274 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.213 |
| Compound Name | [(1S,4S,5R,9S,10S,12R)-5,9-dimethyl-13-methylidene-6,15-dioxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.048498400000001 |
| Inchi | InChI=1S/C24H34O4/c1-5-6-21(27)28-14-23(4)17-7-10-24-13-15(2)16(12-20(24)26)11-18(24)22(17,3)9-8-19(23)25/h16-18H,2,5-14H2,1,3-4H3/t16-,17+,18+,22-,23+,24+/m1/s1 |
| Smiles | CCCC(=O)OC[C@]1([C@H]2CC[C@]34CC(=C)[C@H](C[C@H]3[C@@]2(CCC1=O)C)CC4=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