REL-SQUAMOCIN-G

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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 MBABCNBNDNGODA-LUVUIASKSA-N
Smiles CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H66O7
Molecular Weight 622.92
AlogP 9.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 25.0
Polar Surface Area 105.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL281475
PubChem 11124994
SureChEMBL SCHEMBL11961388
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