(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-HEXAHYDROXY-7,10-DIMETHYL-11-(PROPAN-2-YL)-3-[(PROPYLSULFANYL)METHYL]-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 FPCQDTRZBPKWQJ-KJJZCTHYSA-N
Smiles CCCSC[C@H]1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@@]5(O)[C@]4(C)[C@@](O)(C(C)C)[C@@H](OC(=O)c6ccc[nH]6)[C@@]35O
InChI
InChI=1S/C28H41NO9S/c1-6-12-39-13-16-9-10-23(32)21(4)14-24(33)22(5)25(34,15(2)3)20(37-19(31)17-8-7-11-29-17)26(21,35)28(22,36)27(23,38-24)18(16)30/h7-8,11,15-16,18,20,29-30,32-36H,6,9-10,12-14H2,1-5H3/t16-,18-,20-,21+,22+,23+,24+,25-,26-,27-,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H41NO9S
Molecular Weight 567.69
AlogP 0.66
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 198.0
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2273096
PubChem 76312625
CONTENTS