(20R)-4,20-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: 162942779
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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 | 1.0 |
| Iupac Name | (20R)-4,20-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 | 6.3 |
| Molecular Formula | C28H22Cl2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPARFJUOIKBTCZ-HSZRJFAPSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.037 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.03 |
| Compound Name | (20R)-4,20-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.869146141176471 |
| Inchi | InChI=1S/C28H22Cl2O4/c29-23-10-16-2-6-19(27(33)11-16)20-14-24(30)28(34)13-17(20)4-1-15-3-7-25(31)21(9-15)22-12-18(23)5-8-26(22)32/h2-3,5-9,11-14,23,31-34H,1,4,10H2/t23-/m1/s1 |
| Smiles | C1CC2=CC(=C(C=C2C3=C(C=C(C[C@H](C4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O)Cl)C=C3)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