(1'S,2S,5S,6R,10'E,12'E,14'S,15'S,16'E,19'R)-6-CYCLOHEXYL-7',15'-DIHYDROXY-5,6',14',16'-TETRAMETHYL-5,6-DIHYDRO-2',20'-DIOXASPIRO[PYRAN-2,21'-TRICYCLO[17.3.1.0^{4,9}]TRICOSANE]-4'(9'),5',7',10',12',16'-HEXAEN-3'-ONE

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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 GRVQPMQMSRMJNS-KGHUUUROSA-N
Smiles C[C@H]1\C=C\C=C\c2cc(O)c(C)cc2C(=O)O[C@H]3C[C@@H](C\C=C(/C)\[C@H]1O)O[C@@]4(C3)O[C@H](C5CCCCC5)[C@@H](C)C=C4
InChI
InChI=1S/C35H46O6/c1-22-10-8-9-13-27-19-31(36)25(4)18-30(27)34(38)39-29-20-28(15-14-23(2)32(22)37)40-35(21-29)17-16-24(3)33(41-35)26-11-6-5-7-12-26/h8-10,13-14,16-19,22,24,26,28-29,32-33,36-37H,5-7,11-12,15,20-21H2,1-4H3/b10-8+,13-9+,23-14+/t22-,24-,28+,29-,32-,33-,35+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H46O6
Molecular Weight 562.74
AlogP 7.24
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 85.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2227747
PubChem 45276503
CONTENTS