(1R,2R,5S,6R,7R,8S,9R,10S,11R,18R)-7,9,10,18-tetrahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
PubChem CID: 71745896
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| Compound Synonyms | CHEMBL2407380 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5S,6R,7R,8S,9R,10S,11R,18R)-7,9,10,18-tetrahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZXNJXNYQASOMR-IPJVHAIESA-N |
| Fcsp3 | 0.95 |
| Logs | -3.509 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.782 |
| Compound Name | (1R,2R,5S,6R,7R,8S,9R,10S,11R,18R)-7,9,10,18-tetrahydroxy-6,12,12-trimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.012914800000001 |
| Inchi | InChI=1S/C20H30O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h9-15,21-23,25H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,14-,15+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@@]([C@@]3([C@@H]1O)[C@@H]2O)(OC5=O)O)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients