(1S,2S,3S,5AS,10AR)-1,10A-DIHYDROXY-6'-METHOXY-3-(2-METHYLPROP-1-ENYL)-5A,6,7,8-TETRAHYDRO-1H-SPIRO[DIPYRROLO[1,2-A:1',2'-D]PYRAZINE-2,2'-INDOLINE]-3',5,10(3H,10AH)-TRIONE

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Molecule Category Free-form
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 XPLQKNTVQRYSHU-CTSLQZMRSA-N
Smiles COc1ccc2C(=O)[C@@]3(Nc2c1)[C@H](O)[C@]4(O)N([C@H]3C=C(C)C)C(=O)[C@@H]5CCCN5C4=O
InChI
InChI=1S/C22H25N3O6/c1-11(2)9-16-21(17(26)13-7-6-12(31-3)10-14(13)23-21)19(28)22(30)20(29)24-8-4-5-15(24)18(27)25(16)22/h6-7,9-10,15-16,19,23,28,30H,4-5,8H2,1-3H3/t15-,16-,19-,21+,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N3O6
Molecular Weight 427.45
AlogP 0.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 119.41
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2229122
PubChem 25034615
CONTENTS