(1S,3R,4R,6R,8S,9R,11S,14R,15R,17R)-5,5,15-trimethyl-10-methylidene-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,15,17-tetrol
PubChem CID: 139051640
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| Compound Synonyms | CHEMBL4159266 |
|---|---|
| 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 | 10.0 |
| Iupac Name | (1S,3R,4R,6R,8S,9R,11S,14R,15R,17R)-5,5,15-trimethyl-10-methylidene-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,15,17-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMGYYDPYMDRMLS-LKPWNPGZSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.885 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.142 |
| Compound Name | (1S,3R,4R,6R,8S,9R,11S,14R,15R,17R)-5,5,15-trimethyl-10-methylidene-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,15,17-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 | -2.2396210000000005 |
| Inchi | InChI=1S/C20H30O5/c1-9-10-5-6-11-15(22)19(10,8-18(11,4)23)7-12(21)20(24)13(9)14-16(25-14)17(20,2)3/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[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)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