ALPHA-CHACONINE

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Molecule Category Free-form
UNII 5QOL0LIM81
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 TYNQWWGVEGFKRU-OHIAVPKISA-N
Smiles C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@@H]7O[C@@H]9O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]9O)N2C1
InChI
InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H73NO14
Molecular Weight 852.06
AlogP 1.81
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 220.45
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 60.0

Cross References

Resources Reference
ChEMBL CHEMBL2288884
FDA SRS 5QOL0LIM81
PubChem 45358102
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