(3R,13S,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one
PubChem CID: 46173777
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:6949, C08831 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,13S,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJKLDOLOCIQYFS-NZSIPYHHSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.738 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.733 |
| Compound Name | (3R,13S,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.352487230769231 |
| Inchi | InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11?,15-,16+,17-,19?,20+/m1/s1 |
| Smiles | CC1([C@@H]2C3=C(C=C(C=C3)O)OC=C2[C@]4([C@H]5C1CC([C@@H]5O)(CC4=O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients