(1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol
PubChem CID: 127040858
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| Compound Synonyms | CHEMBL3765565 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIFHQQMEVVIQFJ-CFVOLMPBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.29 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.356 |
| Compound Name | (1S,3R,4R,6R,7S,8R,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,16-pentol |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9876210000000003 |
| Inchi | InChI=1S/C20H30O5/c1-9-7-19-8-13(21)20(25)14(15(22)17(24)18(20,3)4)10(2)12(19)6-5-11(9)16(19)23/h7,11-17,21-25H,2,5-6,8H2,1,3-4H3/t11-,12-,13+,14+,15-,16+,17-,19+,20+/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)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