(1R,2S,3S,5S,8R,9R,13S,14S,15R)-3,14-dihydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one
PubChem CID: 73356654
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| Compound Synonyms | CHEMBL2407391 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3S,5S,8R,9R,13S,14S,15R)-3,14-dihydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEKRXIHSDMCWCV-ZUSNALBSSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.166 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.097 |
| Compound Name | (1R,2S,3S,5S,8R,9R,13S,14S,15R)-3,14-dihydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicosan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.500818600000001 |
| Inchi | InChI=1S/C23H32O6/c1-11-12-9-13(24)14-21-8-6-7-19(2,3)15(21)17(26)23(27-10-21)22(14,16(11)25)18(12)28-20(4,5)29-23/h12-15,17-18,24,26H,1,6-10H2,2-5H3/t12-,13-,14-,15+,17-,18+,21+,22-,23+/m0/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2[C@H](C[C@H]([C@H]5OC(O4)(C)C)C(=C)C6=O)O)OC3)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients