(3R,4R,6R,8S,9R,10R,11R,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol
PubChem CID: 6325560
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4R,6R,8S,9R,10R,11R,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEPXNJLMNKYXFN-SJDOMMLQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.412 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.853 |
| Compound Name | (3R,4R,6R,8S,9R,10R,11R,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9229139999999996 |
| Inchi | InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9?,10-,11-,12+,13?,14+,15-,17+,18+,19?,20-/m0/s1 |
| Smiles | C[C@]1(CC23CC1CC[C@H]2[C@@]([C@H]4[C@H]5[C@H](O5)C([C@]4([C@@H](C3O)O)O)(C)C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients