(20Z)-4,26-dichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol
PubChem CID: 21631695
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (20Z)-4,26-dichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C28H20Cl2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAIWRJCEKYTPJT-KXFIGUGUSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.326 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.963 |
| Compound Name | (20Z)-4,26-dichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 491.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.27244694117647 |
| Inchi | InChI=1S/C28H20Cl2O4/c29-23-14-22-19-13-24(30)28(34)11-17(19)5-1-15-3-7-25(31)20(9-15)21-10-16(4-8-26(21)32)2-6-18(23)12-27(22)33/h2-4,6-14,31-34H,1,5H2/b6-2- |
| Smiles | C1CC2=CC(=C(C=C2C3=C(C=C(/C=C\C4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)C(=C3)Cl)O)Cl)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients