HOPEAPHENOL

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 8K2E6922LC
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YJOJSELIMKPLBK-QZNUDZCWSA-N
Smiles Cc1cc(O)c2[C@H](C(C3[C@H](c4ccc(O)cc4)c5c(O)cc(O)cc5[C@@H]6[C@@H](Oc7cc(O)cc3c67)c8ccc(O)cc8)c9cc(O)cc%10O[C@H]([C@@H](c2c1)c9%10)c%11ccc(O)cc%11)c%12ccc(O)cc%12
InChI
InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54+,55+,56+,57+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H44O11
Molecular Weight 904.95
AlogP 11.0
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 5.0
Polar Surface Area 200.52
Molecular species NEUTRAL
Aromatic Rings 8.0
Heavy Atoms 68.0

Cross References

Resources Reference
ChEMBL CHEMBL1082601
FDA SRS 8K2E6922LC
PubChem 46890013
CONTENTS