(2S,3R,4S,5R,6R)-2-((1S,4AS,6S,7R,7AS)-6-ACETOXY-4-(METHOXYCARBONYL)-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YLOXY)-6-(TETRADECANOYLOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE

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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 MKCGJVHPAAOYJV-OJIBOGMVSA-N
Smiles CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](OC(=O)C)[C@H](C)[C@@H]23)C(=O)OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
InChI
InChI=1S/C39H60O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-32(44)47-22-31-34(50-25(4)41)35(51-26(5)42)36(52-27(6)43)39(53-31)54-38-33-23(2)30(49-24(3)40)20-28(33)29(21-48-38)37(45)46-7/h21,23,28,30-31,33-36,38-39H,8-20,22H2,1-7H3/t23-,28+,30-,31+,33+,34+,35-,36+,38-,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H60O15
Molecular Weight 768.88
AlogP 5.69
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 27.0
Polar Surface Area 185.48
Heavy Atoms 54.0

Cross References

Resources Reference
ChEMBL CHEMBL2238096
PubChem 76322739
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