Artocommunol CA
PubChem CID: 44258670
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| Compound Synonyms | Artocommunol CA, 11-hydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo(12.8.0.03,12.04,9.017,22)docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, 11-hydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one, LMPK12111534, 502627-53-4 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C26H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWXGNEFXTSBFQH-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.445 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.324 |
| Compound Name | Artocommunol CA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.079426400000001 |
| Inchi | InChI=1S/C26H24O6/c1-13(2)10-20-22-23(28)21-17(27)12-19-16(8-9-26(3,4)32-19)24(21)31-25(22)15-7-6-14(29-5)11-18(15)30-20/h6-12,20,27H,1-5H3 |
| Smiles | CC(=CC1C2=C(C3=C(O1)C=C(C=C3)OC)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients