[(1S,3R,4R,6R,7R,8R,10S,13S,16R)-4,6,7,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl] acetate
PubChem CID: 145953979
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| Compound Synonyms | CHEMBL4165710 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | AARCVRIMTAHKDF-YQSBOCPVSA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | [(1S,3R,4R,6R,7R,8R,10S,13S,16R)-4,6,7,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8R,10S,13S,16R)-4,6,7,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl] acetate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.475350400000001 |
| Inchi | InChI=1S/C22H32O6/c1-10-8-21-9-15(28-12(3)23)22(27)16(17(24)19(26)20(22,4)5)11(2)14(21)7-6-13(10)18(21)25/h8,13-19,24-27H,2,6-7,9H2,1,3-5H3/t13-,14-,15+,16+,17+,18+,19-,21+,22+/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)OC(=O)C |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H32O6 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients