(1R,2R,4R,5S,9S,10S,13R)-2-hydroxy-5,9-bis(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 90670219
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| Compound Synonyms | CHEMBL3233978 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,5S,9S,10S,13R)-2-hydroxy-5,9-bis(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NLKCAXRWGIRDDQ-WTPAFRAOSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.88 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.103 |
| Compound Name | (1R,2R,4R,5S,9S,10S,13R)-2-hydroxy-5,9-bis(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9975272 |
| Inchi | InChI=1S/C20H30O4/c1-12-13-4-5-14-19(11-22)7-3-6-18(2,10-21)15(19)8-16(23)20(14,9-13)17(12)24/h13-16,21-23H,1,3-11H2,2H3/t13-,14+,15-,16-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)CO)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients