4,12-Dichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol
PubChem CID: 21631693
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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 | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,12-dichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C28H22Cl2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJSXPWWNJOGXBB-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.481 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.916 |
| Compound Name | 4,12-Dichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),22,25-dodecaene-5,13,16,24-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 493.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7569461411764715 |
| Inchi | InChI=1S/C28H22Cl2O4/c29-23-14-20-18(13-27(23)33)6-3-17-10-22(28(34)24(30)11-17)21-9-15(5-8-25(21)31)1-2-16-4-7-19(20)26(32)12-16/h4-5,7-14,31-34H,1-3,6H2 |
| Smiles | C1CC2=CC(=C(C=C2)C3=CC(=C(C=C3CCC4=CC(=C(C(=C4)Cl)O)C5=C(C=CC1=C5)O)O)Cl)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients