16-Methoxy-14-oxahexacyclo[13.9.3.210,13.02,7.019,27.022,26]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,20,22,25-tridecaene-5,17,24-triol
PubChem CID: 155514003
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| Compound Synonyms | CHEMBL4439583 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methoxy-14-oxahexacyclo[13.9.3.210,13.02,7.019,27.022,26]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,20,22,25-tridecaene-5,17,24-triol |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C29H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPULVSOXDJVLEA-UHFFFAOYSA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -6.551 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.248 |
| Compound Name | 16-Methoxy-14-oxahexacyclo[13.9.3.210,13.02,7.019,27.022,26]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,20,22,25-tridecaene-5,17,24-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.404320352941177 |
| Inchi | InChI=1S/C29H22O5/c1-33-28-26(32)14-19-7-6-18-13-25(31)24-15-23(18)27(19)29(28)34-21-9-3-16(4-10-21)2-5-17-12-20(30)8-11-22(17)24/h3-4,6-15,30-32H,2,5H2,1H3 |
| Smiles | COC1=C(C=C2C=CC3=CC(=C4C=C3C2=C1OC5=CC=C(CCC6=C4C=CC(=C6)O)C=C5)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients