(20E)-4,6,12,23-tetrachloropentacyclo[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: 101263413
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (20E)-4,6,12,23-tetrachloropentacyclo[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 | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C28H18Cl4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNFAAWGDJVCYLO-DAFODLJHSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -5.203 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.325 |
| Compound Name | (20E)-4,6,12,23-tetrachloropentacyclo[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 | 559.993 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.996 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 560.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.326945333333334 |
| Inchi | InChI=1S/C28H18Cl4O4/c29-21-11-14-2-6-16-18(12-22(30)28(36)25(16)32)17-7-5-15(24(31)27(17)35)4-1-13-3-8-23(33)19(9-13)20(10-14)26(21)34/h1,3-5,7-12,33-36H,2,6H2/b4-1+ |
| Smiles | C1CC2=C(C(=C(C=C2C3=C(C(=C(/C=C/C4=CC(=C(C=C4)O)C5=C(C(=CC1=C5)Cl)O)C=C3)Cl)O)Cl)O)Cl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidozia Incurvata (Plant) Rel Props:Source_db:cmaup_ingredients