(1S,9R,12R,16R)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID: 162818720
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,12R,16R)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C18H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBNIEZUCHOPINF-ZWYIPDRBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.001 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.101 |
| Compound Name | (1S,9R,12R,16R)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0087754000000007 |
| Inchi | InChI=1S/C18H22O7/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)24-9)14(21)12(20)15(22)18(13,3)16(23)25-10/h6,10,12-15,20-22H,4-5H2,1-3H3/t10-,12?,13-,14?,15?,17-,18-/m1/s1 |
| Smiles | CCC1=C2C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(C(C(C([C@@]4(C(=O)O3)C)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Nagi (Plant) Rel Props:Source_db:cmaup_ingredients