(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-HEXAHYDROXY-3-{[(2-HYDROXYETHYL)SULFANYL]METHYL}-7,10-DIMETHYL-11-(PROPAN-2-YL)-15-OXAPENTACYCLO[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]PENTADECAN-12-YL 1H-PYRROLE-2-CARBOXYLATE

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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 DQDRBNSOEPSOGE-LHQVUUEGSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](CSCCO)CC[C@]46O)[C@@]3(O)[C@]15C
InChI
InChI=1S/C27H39NO10S/c1-14(2)24(34)19(37-18(31)16-6-5-9-28-16)25(35)20(3)13-23(33)21(24,4)27(25,36)26(38-23)17(30)15(12-39-11-10-29)7-8-22(20,26)32/h5-6,9,14-15,17,19,28-30,32-36H,7-8,10-13H2,1-4H3/t15-,17-,19-,20+,21+,22+,23+,24-,25-,26-,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H39NO10S
Molecular Weight 569.66
AlogP -0.75
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 218.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2273095
PubChem 76316131
CONTENTS