[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-5-[(ACETYLOXY)METHYL]-9,21-DIHYDROXY-23-(1-METHOXY-1-OXOPROPAN-2-YLIDENE)-13,20-DIMETHYL-4,22-DIOXO-3-OXAOCTACYCLO[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]TETRACOSA-5,16(24)-DIEN-9-YL]METHYL (2E)-2-METHYLBUT-2-ENOATE

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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 WZKZSZYDBUUHLB-IBBKUXAASA-N
Smiles COC(=O)\C(=C\1/[C@H]2C3=C(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@](O)(COC(=O)\C(=C\C)\C)[C@@H]5CC7=C(COC(=O)C)C(=O)O[C@]247)[C@H]8C[C@H]8[C@]3(C)[C@@H](O)C1=O)\C
InChI
InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H44O11
Molecular Weight 676.75
AlogP 2.99
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 162.72
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 49.0

Cross References

Resources Reference
ChEMBL CHEMBL2229596
PubChem 44207635
SureChEMBL SCHEMBL13935656
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