(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-3-[(TERT-BUTYLSULFANYL)METHYL]-2,6,9,11,13,14-HEXAHYDROXY-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 OMKZVFANMCLLRC-OBRNTSPISA-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](CSC(C)(C)C)CC[C@]46O)[C@@]3(O)[C@]15C
InChI
InChI=1S/C29H43NO9S/c1-15(2)26(35)20(38-19(32)17-9-8-12-30-17)27(36)22(6)14-25(34)23(26,7)29(27,37)28(39-25)18(31)16(10-11-24(22,28)33)13-40-21(3,4)5/h8-9,12,15-16,18,20,30-31,33-37H,10-11,13-14H2,1-7H3/t16-,18-,20-,22+,23+,24+,25+,26-,27-,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H43NO9S
Molecular Weight 581.72
AlogP 0.72
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 198.0
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2273097
PubChem 76323494
CONTENTS