(1S,3R,4R,6R,8S,9S,10R,11R,13R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,13,15,17-hexol
PubChem CID: 127025013
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| Compound Synonyms | CHEMBL3763873 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,4R,6R,8S,9S,10R,11R,13R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,13,15,17-hexol |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C20H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDGYIDPFAYXMGM-IIQOXJGISA-N |
| Fcsp3 | 1.0 |
| Logs | -2.618 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.815 |
| Compound Name | (1S,3R,4R,6R,8S,9S,10R,11R,13R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,13,15,17-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4110078000000006 |
| Inchi | InChI=1S/C20H32O7/c1-16(2)15-12(27-15)13-18(4,25)9-5-8(21)11-14(23)19(9,7-17(11,3)24)6-10(22)20(13,16)26/h8-15,21-26H,5-7H2,1-4H3/t8-,9+,10-,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/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@@H]2C[C@H]([C@@H]1[C@H]3O)O)(C)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