Inflexarabdonin D
PubChem CID: 53324240
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| Compound Synonyms | Inflexarabdonin D, ((1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL1668469, 124960-76-5 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4R,6S,8S,9R,10R,11S,13S,15R)-15-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMBNGJRSWPEKGO-PUOUPPSASA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.203 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.406 |
| Compound Name | Inflexarabdonin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2716790000000007 |
| Inchi | InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)17(29)8-18(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)31-13(3)26/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,21-,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3(C[C@@H]([C@@H]2C1(C)C)O)[C@@H](C4=C)OC(=O)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Inflexa (Plant) Rel Props:Source_db:cmaup_ingredients