2',3',4',7-TETRA-O-ACETYL-6'-O-TRITYL LOGANIN

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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 VOMOJHSXQJPCCP-BBZFSHILSA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(c3ccccc3)(c4ccccc4)c5ccccc5)[C@@H](OC(=O)O)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]6[C@@H](C)[C@H](C[C@H]16)OC(=O)C
InChI
InChI=1S/C43H46O15/c1-24-33(53-25(2)44)21-31-32(39(47)50-5)22-51-40(35(24)31)58-41-38(55-27(4)46)37(54-26(3)45)36(57-42(48)49)34(56-41)23-52-43(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,22,24,31,33-38,40-41H,21,23H2,1-5H3,(H,48,49)/t24-,31+,33-,34+,35+,36+,37-,38+,40-,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H46O15
Molecular Weight 802.82
AlogP 5.08
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 188.65
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 58.0

Cross References

Resources Reference
ChEMBL CHEMBL2238092
PubChem 76319080
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