(1R,2R,3S,4R,5R,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol
PubChem CID: 21593933
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,3S,4R,5R,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXAODJOYDZCKBG-QVHXAIQXSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.667 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.241 |
| Compound Name | (1R,2R,3S,4R,5R,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3857070000000005 |
| Inchi | InChI=1S/C20H34O7/c1-16(2)15(23)13(22)14-18(4,25)10-6-5-9-12(10)19(26,8-17(9,3)24)7-11(21)20(14,16)27/h9-15,21-27H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,14+,15+,17-,18-,19+,20-/m1/s1 |
| Smiles | C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H]([C@H]([C@@H](C3(C)C)O)O)[C@]([C@H]4[C@H]2[C@H]1CC4)(C)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients