OMPHALOTIN A

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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 WPUCNJXECMFENT-SNXGSGAFSA-N
Smiles CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)CNC1=O)C(C)C)C(C)C
InChI
InChI=1S/C69H115N13O13/c1-26-43(14)58-62(87)71-35-51(84)76(19)49(33-46-34-70-48-32-30-29-31-47(46)48)61(86)73-54(39(6)7)64(89)80(23)60(45(16)28-3)68(93)78(21)57(42(12)13)69(94)95-82(25)56(41(10)11)65(90)75(18)37-52(85)77(20)55(40(8)9)67(92)81(24)59(44(15)27-2)66(91)74(17)36-50(83)72-53(38(4)5)63(88)79(58)22/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,87)(H,72,83)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C69H115N13O13
Molecular Weight 1334.73

Cross References

Resources Reference
ChEMBL CHEMBL2288881
PubChem 76320270
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