[(1R,4R,5S,8S,9R,10R,11S,13R,15S)-8,13,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 145965860
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| Compound Synonyms | CHEMBL4209000 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4R,5S,8S,9R,10R,11S,13R,15S)-8,13,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWKZUPWPGSQFGR-AYCVLCNISA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.654 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.347 |
| Compound Name | [(1R,4R,5S,8S,9R,10R,11S,13R,15S)-8,13,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6108496000000003 |
| Inchi | InChI=1S/C22H34O6/c1-12-18(26)21-8-5-15-19(3,11-23)7-6-16(25)20(15,4)17(21)14(28-13(2)24)9-22(12,27)10-21/h14-18,23,25-27H,1,5-11H2,2-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@]4([C@H](CC3)[C@@](CC[C@@H]4O)(C)CO)C)[C@@H](C2=C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients