(10S,11R,12R,14R,18S)-6-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4,6,8-trien-17-one
PubChem CID: 145952966
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| Compound Synonyms | CHEMBL4167728 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10S,11R,12R,14R,18S)-6-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4,6,8-trien-17-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWRTUIWUUGYEMY-IXVICKSKSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.471 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.066 |
| Compound Name | (10S,11R,12R,14R,18S)-6-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4,6,8-trien-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1641137818181817 |
| Inchi | InChI=1S/C18H18O4/c1-6-9(19)5-8-3-4-18-7(2)14-16(22-17(18)20)12-13(18)11(8)10(6)15(12)21-14/h5,7,12-16,19H,3-4H2,1-2H3/t7-,12-,13-,14-,15+,16?,18?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C3[C@@H]4[C@@H]5C1(CCC6=CC(=C(C(=C56)[C@@H]4O2)C)O)C(=O)O3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients