(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 N-(3-METHYLPHENYL)CARBAMATE

/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 SEWJEHOIHZLOJQ-ACOARLPISA-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)Nc5cccc(C)c5)[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/C49H69NO12/c1-10-28(3)43-31(6)19-20-48(62-43)25-37-23-36(61-48)18-17-30(5)42(29(4)14-12-15-34-26-56-45-41(51)32(7)22-38(46(52)58-37)49(34,45)54)59-40-24-39(55-9)44(33(8)57-40)60-47(53)50-35-16-11-13-27(2)21-35/h11-17,21-22,28-29,31,33,36-45,51,54H,10,18-20,23-26H2,1-9H3,(H,50,53)/b14-12+,30-17+,34-15+/t28?,29-,31-,33-,36+,37-,38-,39-,40-,41+,42-,43+,44-,45+,48+,49+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H69NO12
Molecular Weight 864.07
AlogP 6.87
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 160.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 62.0

Cross References

Resources Reference
ChEMBL CHEMBL2228103
PubChem 76318688
CONTENTS