[(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-methylbutanoate
PubChem CID: 155512996
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| Compound Synonyms | CHEMBL4437894 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C25H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBQSRABBKGDQFV-UOEIDMGPSA-N |
| Fcsp3 | 0.92 |
| Logs | -4.035 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.802 |
| Compound Name | [(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.288 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 420.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.439358000000001 |
| Inchi | InChI=1S/C25H40O5/c1-5-16(2)21(28)30-15-23(4)18-8-11-24-12-17(25(29,13-24)14-26)6-7-19(24)22(18,3)10-9-20(23)27/h16-19,26,29H,5-15H2,1-4H3/t16?,17-,18+,19+,22-,23+,24+,25-/m1/s1 |
| Smiles | CCC(C)C(=O)OC[C@]1([C@H]2CC[C@@]34C[C@@H](CC[C@H]3[C@@]2(CCC1=O)C)[C@@](C4)(CO)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients