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

/static/temp/default.svg Search structure
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 LMCIBZKHUIIKIJ-VMBWWQNASA-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)C[C@@H](O)[C@H](C)[C@H](O4)C5CCCCC5
InChI
InChI=1S/C35H48O7/c1-21-10-8-9-13-26-17-30(36)23(3)16-29(26)34(39)40-28-18-27(15-14-22(2)32(21)38)41-35(19-28)20-31(37)24(4)33(42-35)25-11-6-5-7-12-25/h8-10,13-14,16-17,21,24-25,27-28,31-33,36-38H,5-7,11-12,15,18-20H2,1-4H3/b10-8+,13-9+,22-14+/t21-,24-,27+,28-,31+,32-,33-,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H48O7
Molecular Weight 580.75
AlogP 6.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 105.45
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2227746
PubChem 76329515
CONTENTS