(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-((3-METHYLBUT-2-ENOYLOXY)METHYL)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 RZEWSBLDAYTLLG-OJCMBWMHSA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C=C(C)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)[C@H](C[C@H]13)OC(=O)C
InChI
InChI=1S/C30H40O15/c1-13(2)9-23(35)38-12-22-25(41-16(5)32)26(42-17(6)33)27(43-18(7)34)30(44-22)45-29-24-14(3)21(40-15(4)31)10-19(24)20(11-39-29)28(36)37-8/h9,11,14,19,21-22,24-27,29-30H,10,12H2,1-8H3/t14-,19+,21-,22+,24+,25+,26-,27+,29-,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H40O15
Molecular Weight 640.63
AlogP 1.55
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 16.0
Polar Surface Area 185.48
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2238099
PubChem 23641600
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