16-Methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,24-diol
PubChem CID: 14132198
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4580894 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,24-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C29H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLGPTVJCHRTFPZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -6.761 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.378 |
| Compound Name | 16-Methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,24-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.34652441818182 |
| Inchi | InChI=1S/C29H26O4/c1-32-27-16-11-21-6-5-20-10-15-24(26(31)17-20)29-22(3-2-4-25(29)30)12-7-19-8-13-23(14-9-19)33-28(27)18-21/h2-4,8-11,13-18,30-31H,5-7,12H2,1H3 |
| Smiles | COC1=C2C=C(CCC3=CC(=C(C=C3)C4=C(CCC5=CC=C(O2)C=C5)C=CC=C4O)O)C=C1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients