METHYL-(1S,2R,3R,5R,6S,7S,8R,11R,15S,17R,18R,1'S,5'R,7'S,9'R,11'S)-3,7,17-TRIHYDROXY-6,9'-DIMETHYL-15-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-12-OXOSPIRO[[4,9,14]TRIOXAPENTACYCLO[9.3.3.1(1,8).0(2,4).0(11,15)]OCTADECANE-5,8'[4,6,10]TRIOXATETRACYCLO[5.3.2.0(1,5).0(9,11)]LDODEC-2'-ENE]-3-CARBOXYLATE

/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 BBOXRUKLCVVKEU-QWCBBTOWSA-N
Smiles COC(=O)[C@]1(O)O[C@@]2([C@H]3C[C@@H]4[C@@]2(C)O[C@@]45C=CO[C@H]5O3)[C@]6(C)[C@H](O)[C@H]7OC[C@]89[C@H](O)C[C@H](OC(=O)\C(=C\C)\C)[C@@](COC8=O)([C@@H]79)[C@@H]16
InChI
InChI=1S/C32H38O14/c1-6-13(2)21(35)43-16-10-15(33)28-11-41-18-19(28)29(16,12-42-23(28)36)22-26(3,20(18)34)32(46-31(22,38)24(37)39-5)17-9-14-27(32,4)45-30(14)7-8-40-25(30)44-17/h6-8,14-20,22,25,33-34,38H,9-12H2,1-5H3/b13-6+/t14-,15-,16+,17-,18+,19+,20-,22+,25+,26-,27-,28-,29+,30+,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H38O14
Molecular Weight 646.64
AlogP -1.47
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 185.73
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2269389
PubChem 76330470
CONTENTS