(1R,3R,4R,6R,8S,10R,11R,14S,17R)-5,5,10-trimethyl-15-methylidene-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,17-tetrol
PubChem CID: 145951713
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| Compound Synonyms | CHEMBL4175288 |
|---|---|
| Topological Polar Surface Area | 93.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3R,4R,6R,8S,10R,11R,14S,17R)-5,5,10-trimethyl-15-methylidene-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,17-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKOPGDHPBYXLDS-HKRPSDJLSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.823 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.713 |
| Compound Name | (1R,3R,4R,6R,8S,10R,11R,14S,17R)-5,5,10-trimethyl-15-methylidene-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,17-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.189221 |
| Inchi | InChI=1S/C20H30O5/c1-9-7-19-8-12(21)20(24)14(13-16(25-13)17(20,2)3)18(4,23)11(19)6-5-10(9)15(19)22/h10-16,21-24H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14?,15+,16-,18+,19+,20+/m0/s1 |
| Smiles | C[C@]1([C@@H]2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]4(C1[C@H]5[C@@H](C4(C)C)O5)O)O)CC3=C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients