KOS1326   Click here for help

GtoPdb Ligand ID: 1446

Synonyms: 4'' deoxy EM-A enolether
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 145.61
Molecular weight 699.46
XLogP 3.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC1OC(=O)C(C)C(OC2OC(C)CC(C2)(C)OC)C(C)C(C2(OC(=C(C)C2)C(C(C1(C)O)O)C)C)OC1OC(C)CC(C1O)N(C)C
Isomeric SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@](C2)(C)OC)[C@H](C)[C@H]([C@@]2(OC(=C(C)C2)[C@@H]([C@H]([C@]1(C)O)O)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C
InChI InChI=1S/C37H65NO11/c1-14-26-37(10,42)31(40)22(5)29-19(2)16-36(9,49-29)32(48-34-28(39)25(38(11)12)15-20(3)45-34)23(6)30(24(7)33(41)46-26)47-27-18-35(8,43-13)17-21(4)44-27/h20-28,30-32,34,39-40,42H,14-18H2,1-13H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,30+,31-,32-,34+,35+,36-,37-/m1/s1
InChI Key UJUXMUPAZCCNTJ-ANUGEFLXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2R,3S,4S,5R,8R,9S,10R,11R)-2-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-9,10-dihydroxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,3,5,9,11,13-hexamethyl-7,15-dioxabicyclo[10.2.1]pentadec-12-en-6-one
Synonyms Click here for help
4'' deoxy EM-A enolether
Database Links Click here for help
CAS Registry No. 150785-47-0 (source: Scifinder)
ChEMBL Ligand CHEMBL51522
GtoPdb PubChem SID 135652697
PubChem CID 10259168
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