[(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 butanoate
PubChem CID: 155547801
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| Compound Synonyms | CHEMBL4535258 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| 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 butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKHCDTUBQLXKSX-DAAZMYMBSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.644 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.033 |
| 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 butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.681492200000001 |
| Inchi | InChI=1S/C24H34O5/c1-5-6-19(26)29-13-23(4)16-7-10-24-12-14(2)15(20(27)21(24)28)11-17(24)22(16,3)9-8-18(23)25/h15-17,20,27H,2,5-13H2,1,3-4H3/t15-,16-,17-,20+,22+,23-,24-/m0/s1 |
| Smiles | CCCC(=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