PSEUDOJERVINE

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII 6ZVR3FG6VQ
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 HYDDDNUKNMMWBD-VPLHBGEQSA-N
Smiles C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5C(=O)C4=C3C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H]2C
InChI
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H49NO8
Molecular Weight 587.74
AlogP 1.73
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 137.71
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2296489
FDA SRS 6ZVR3FG6VQ
PubChem 16398499
CONTENTS