(2S,3S,4S,6R)-6-[(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 2-METHOXYBENZOATE

/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 GEWCYIIJPRHSRB-CHRARYSTSA-N
Smiles CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccccc5OC)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2
InChI
InChI=1S/C49H68O13/c1-10-27(2)43-30(5)20-21-48(62-43)25-35-23-34(61-48)19-18-29(4)42(28(3)14-13-15-33-26-56-45-41(50)31(6)22-37(47(52)58-35)49(33,45)53)59-40-24-39(55-9)44(32(7)57-40)60-46(51)36-16-11-12-17-38(36)54-8/h11-18,22,27-28,30,32,34-35,37,39-45,50,53H,10,19-21,23-26H2,1-9H3/b14-13+,29-18+,33-15+/t27?,28-,30-,32-,34+,35-,37-,39-,40-,41+,42-,43+,44-,45+,48+,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H68O13
Molecular Weight 865.06
AlogP 6.45
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 157.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 62.0

Cross References

Resources Reference
ChEMBL CHEMBL2228126
PubChem 76307874
CONTENTS