10-Hydroxy-13-methoxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione
PubChem CID: 24884062
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| Compound Synonyms | DTXSID701004612, 10-Hydroxy-13-methoxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,8R,9R,12S,14S,16R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANNDQWYMQQILCQ-YFLWLJTNSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.277 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.545 |
| Compound Name | 10-Hydroxy-13-methoxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.367983800000001 |
| Inchi | InChI=1S/C21H28O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-15,17,22H,1,5-9H2,2-4H3/t11-,12-,13-,14?,15+,17+,20?,21-/m0/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)OC)C4[C@H](C[C@H]5CC4(C(=O)C5=C)C(=O)O2)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients